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