blebleble 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09982 0.00000 0.00000 0.00000 0.08841 0.00000 0.00000 0.00000 0.18360 10.01782 0.00000 0.00000 0.00000 11.31152 0.00000 0.00000 0.00000 5.44657 :E0_0001: E( 0)= 0.3240 APW+lo :E0_0001: E( 0)= -5.7290 E(BOTTOM)= -5.744 E(TOP)= -5.714 LOCAL ORBITAL :E1_0001: E( 1)= 0.4430 APW+lo :E1_0001: E( 1)= -3.2430 E(BOTTOM)= -3.287 E(TOP)= -3.199 LOCAL ORBITAL :E2_0001: E( 2)= 0.5180 APW+lo :E2_0001: E( 2)= -0.1500 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.510514E+00 0.928031E-01 0.115516E+00 0.333701E+00 0.177024E-01 3 3 3 1 0.587767E+00 0.117159E+00 -0.871802E-01 -0.325468E+00 0.138256E-01 2 2 2 2 0.193896E+00 -0.129253E+00 -0.594240E+00 -0.537914E+00 0.706398E+00 0 0 0 3 0.769244E+00 0.786990E+00 -0.592288E-01 -0.295992E+00 0.416210E-02 0 0 0 4 0.882150E+00 0.134049E+01 -0.403210E-01 -0.266535E+00 0.153393E-02 0 0 0 5 0.973592E+00 0.193028E+01 -0.306989E-01 -0.246845E+00 0.759610E-03 0 0 0 6 0.105426E+01 0.256414E+01 -0.246191E-01 -0.231623E+00 0.430090E-03 0 0 0 7 0.112782E+01 0.324204E+01 -0.203960E-01 -0.219166E+00 0.264637E-03 0 0 0 8 0.119614E+01 0.396249E+01 -0.172916E-01 -0.208643E+00 0.172708E-03 0 0 0 9 0.126031E+01 0.472372E+01 -0.149190E-01 -0.199563E+00 0.117872E-03 0 0 0 10 0.132107E+01 0.552400E+01 -0.130520E-01 -0.191606E+00 0.833591E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.289401E-01 -0.474557E-01 0.196548E-01 -0.170598E-01 0 2 0 1 -0.525382E-01 0.752182E-01 0.753945E-01 -0.559166E-01 0 1 0 2 0.490741E+00 0.239243E+00 0.907779E+00 -0.352150E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.86202 3.80962 0.00000 LO COEFFICIENT: l,A,B,C 0 0.05653 0.00000 0.99729 LO COEFFICIENT: l,A,B,C 1 0.78364 5.28327 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08844 0.00000 0.98944 LO COEFFICIENT: l,A,B,C 2 0.96439 0.31467 0.00000 LO COEFFICIENT: l,A,B,C 2 1.50967 0.00000 -0.59648 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3800 APW+lo :E0_0002: E( 0)= -0.1770 LOCAL ORBITAL :E1_0002: E( 1)= 0.4070 APW+lo :E2_0002: E( 2)= 0.4850 APW+lo :E2_0002: E( 2)= -1.9780 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.339963E+00 0.569535E+00 0.190228E+00 0.354733E+00 0.362220E-01 3 3 3 1 0.543246E+00 -0.215661E+00 -0.133840E+00 -0.368310E+00 0.173932E-01 2 2 2 2 -0.733014E+00 -0.404773E+00 0.528979E-01 0.341566E+00 0.228420E-01 1 1 1 3 0.885809E+00 0.926719E+00 -0.614646E-01 -0.322752E+00 0.328938E-02 0 0 0 4 0.103400E+01 0.169783E+01 -0.399618E-01 -0.287018E+00 0.108664E-02 0 0 0 5 0.114877E+01 0.250461E+01 -0.298886E-01 -0.264441E+00 0.515653E-03 0 0 0 6 0.124816E+01 0.336534E+01 -0.237398E-01 -0.247407E+00 0.285199E-03 0 0 0 7 0.133792E+01 0.428223E+01 -0.195515E-01 -0.233665E+00 0.172933E-03 0 0 0 8 0.142075E+01 0.525433E+01 -0.165108E-01 -0.222165E+00 0.111755E-03 0 0 0 9 0.149824E+01 0.627982E+01 -0.142064E-01 -0.212307E+00 0.757459E-04 0 0 0 10 0.157141E+01 0.735672E+01 -0.124041E-01 -0.203708E+00 0.532983E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.440106E+00 0.364079E+00 0.995018E+00 -0.189721E-01 0 3 0 2 0.556548E-01 -0.125310E+00 0.202661E+00 -0.127798E+00 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.94674 1.69194 0.00000 LO COEFFICIENT: l,A,B,C 0 4.10053 0.00000 -3.16748 LO COEFFICIENT: l,A,B,C 1 0.88163 3.57846 0.00000 LO COEFFICIENT: l,A,B,C 2 0.43088 5.97084 0.00000 LO COEFFICIENT: l,A,B,C 2 0.07458 0.00000 0.98222 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.3500000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.0880795 0.0619598 ONE/UNIT CELL VOLUME= 0.162025308E-02 LATTICE CONSTANTS ARE: 10.01782 11.31152 5.44657 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.01157 K= 0 -1 0 IND= 2 1. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00393 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00393 3. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00393 4. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00393 K= 0 -2 0 IND= 2 1. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.01483 2. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.01483 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00448 2. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00448 K= -1 -2 0 IND= 4 1. WAVE= 1 2 0 TAUP= 1.00000 WARPING= -0.02936 2. WAVE= -1 -2 0 TAUP= 1.00000 WARPING= -0.02936 3. WAVE= 1 -2 0 TAUP= -1.00000 WARPING= 0.02936 4. WAVE= -1 2 0 TAUP= -1.00000 WARPING= 0.02936 Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28514 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252542 -3.2446547 -3.2446502 -3.2397207 -3.2397118 -3.2142404 -3.2142252 -1.9876655 -1.9874614 -1.9839166 -1.9836810 -1.9834767 -1.9834012 -1.9815334 -1.9814348 -1.9779574 -1.9778361 -1.9777503 -1.9775839 -1.9773219 -1.9770781 -1.9768461 -1.9765905 -1.9748053 -1.9745498 -1.9731699 -1.9729723 -0.4037461 -0.2832054 -0.1671635 -0.1635281 0.1791552 0.2048870 0.2857090 0.4372885 0.4499663 0.4878856 0.5161470 0.5420251 0.5427817 0.5465357 0.5772618 0.5979516 0.6078481 0.6128115 0.7743271 0.8545065 0.8661829 0.9239860 0.9677124 0.9926408 1.0491893 1.0812821 1.1388840 1.1713251 1.2613010 1.3036716 1.3581448 1.3728306 1.4559255 1.5557818 1.5906351 1.6070821 1.6092706 1.6595073 1.7015028 1.7269110 1.7768274 1.8814147 1.9176284 1.9807054 1.9940285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28614 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252542 -3.2446547 -3.2446502 -3.2397207 -3.2397118 -3.2142403 -3.2142253 -1.9876650 -1.9874617 -1.9839161 -1.9836817 -1.9834769 -1.9834013 -1.9815329 -1.9814350 -1.9779571 -1.9778359 -1.9777503 -1.9775844 -1.9773220 -1.9770791 -1.9768453 -1.9765905 -1.9748047 -1.9745504 -1.9731692 -1.9729731 -0.4035526 -0.2834843 -0.1671366 -0.1635726 0.1789435 0.2045294 0.2863901 0.4373771 0.4501351 0.4880287 0.5162356 0.5420116 0.5427653 0.5466857 0.5771558 0.5978814 0.6078451 0.6127941 0.7746002 0.8548136 0.8658673 0.9238769 0.9674809 0.9926782 1.0488728 1.0811666 1.1392114 1.1708343 1.2613840 1.3027402 1.3577136 1.3721890 1.4560592 1.5557044 1.5913368 1.6076799 1.6092148 1.6591193 1.7018062 1.7275574 1.7765947 1.8820830 1.9184929 1.9800274 1.9947394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28715 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252606 -5.7252542 -3.2446547 -3.2446502 -3.2397207 -3.2397119 -3.2142403 -3.2142253 -1.9876645 -1.9874619 -1.9839156 -1.9836824 -1.9834771 -1.9834014 -1.9815323 -1.9814353 -1.9779567 -1.9778357 -1.9777503 -1.9775850 -1.9773220 -1.9770802 -1.9768444 -1.9765905 -1.9748040 -1.9745510 -1.9731685 -1.9729738 -0.4033586 -0.2837640 -0.1671098 -0.1636163 0.1787326 0.2041729 0.2870721 0.4374656 0.4503024 0.4881681 0.5163247 0.5419981 0.5427488 0.5468368 0.5770484 0.5978112 0.6078421 0.6127767 0.7748749 0.8551215 0.8655552 0.9237672 0.9672474 0.9927134 1.0485583 1.0810507 1.1395400 1.1703463 1.2614663 1.3018112 1.3572816 1.3715487 1.4561939 1.5556238 1.5920400 1.6082793 1.6091585 1.6587326 1.7021119 1.7282067 1.7763616 1.8827453 1.9193601 1.9793492 1.9954511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28815 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252542 -3.2446547 -3.2446502 -3.2397207 -3.2397119 -3.2142403 -3.2142253 -1.9876639 -1.9874621 -1.9839151 -1.9836830 -1.9834773 -1.9834015 -1.9815317 -1.9814356 -1.9779564 -1.9778355 -1.9777503 -1.9775856 -1.9773221 -1.9770812 -1.9768436 -1.9765906 -1.9748033 -1.9745516 -1.9731678 -1.9729746 -0.4031639 -0.2840445 -0.1670831 -0.1636594 0.1785225 0.2038177 0.2877549 0.4375541 0.4504680 0.4883039 0.5164144 0.5419846 0.5427324 0.5469889 0.5769397 0.5977408 0.6078393 0.6127592 0.7751512 0.8554303 0.8652465 0.9236566 0.9670119 0.9927465 1.0482460 1.0809344 1.1398697 1.1698611 1.2615478 1.3008849 1.3568488 1.3709099 1.4563298 1.5555400 1.5927444 1.6088803 1.6091015 1.6583472 1.7024199 1.7288589 1.7761280 1.8834017 1.9202295 1.9786713 1.9961639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.28916 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252542 -3.2446546 -3.2446502 -3.2397207 -3.2397119 -3.2142403 -3.2142253 -1.9876634 -1.9874623 -1.9839146 -1.9836837 -1.9834774 -1.9834016 -1.9815312 -1.9814359 -1.9779561 -1.9778354 -1.9777503 -1.9775861 -1.9773221 -1.9770823 -1.9768427 -1.9765906 -1.9748027 -1.9745522 -1.9731671 -1.9729753 -0.4029686 -0.2843257 -0.1670564 -0.1637018 0.1783133 0.2034637 0.2884385 0.4376427 0.4506321 0.4884360 0.5165045 0.5419712 0.5427160 0.5471420 0.5768297 0.5976704 0.6078366 0.6127417 0.7754292 0.8557398 0.8649413 0.9235453 0.9667743 0.9927773 1.0479358 1.0808178 1.1402006 1.1693787 1.2616286 1.2999613 1.3564150 1.3702726 1.4564667 1.5554532 1.5934501 1.6090441 1.6094829 1.6579632 1.7027302 1.7295140 1.7758939 1.8840522 1.9211006 1.9779945 1.9968775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29016 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446502 -3.2397206 -3.2397120 -3.2142402 -3.2142254 -1.9876629 -1.9874625 -1.9839141 -1.9836843 -1.9834776 -1.9834016 -1.9815306 -1.9814362 -1.9779557 -1.9778352 -1.9777503 -1.9775867 -1.9773222 -1.9770833 -1.9768419 -1.9765907 -1.9748020 -1.9745528 -1.9731664 -1.9729761 -0.4027727 -0.2846076 -0.1670298 -0.1637435 0.1781049 0.2031110 0.2891229 0.4377313 0.4507946 0.4885643 0.5165951 0.5419577 0.5426996 0.5472960 0.5767183 0.5975998 0.6078339 0.6127242 0.7757088 0.8560501 0.8646395 0.9234332 0.9665347 0.9928058 1.0476279 1.0807007 1.1405326 1.1688992 1.2617084 1.2990406 1.3559802 1.3696371 1.4566047 1.5553633 1.5941571 1.6089861 1.6100871 1.6575805 1.7030429 1.7301718 1.7756594 1.8846970 1.9219725 1.9773195 1.9975921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29116 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446503 -3.2397206 -3.2397120 -3.2142402 -3.2142254 -1.9876624 -1.9874628 -1.9839136 -1.9836850 -1.9834778 -1.9834017 -1.9815300 -1.9814365 -1.9779554 -1.9778350 -1.9777503 -1.9775873 -1.9773222 -1.9770843 -1.9768410 -1.9765907 -1.9748013 -1.9745534 -1.9731657 -1.9729768 -0.4025762 -0.2848903 -0.1670033 -0.1637845 0.1778973 0.2027594 0.2898081 0.4378199 0.4509555 0.4886889 0.5166863 0.5419443 0.5426833 0.5474510 0.5766055 0.5975292 0.6078313 0.6127067 0.7759900 0.8563611 0.8643411 0.9233204 0.9662930 0.9928320 1.0473222 1.0805832 1.1408657 1.1684225 1.2617872 1.2981229 1.3555443 1.3690033 1.4567437 1.5552703 1.5948652 1.6089277 1.6106929 1.6571991 1.7033580 1.7308324 1.7754245 1.8853363 1.9228447 1.9766470 1.9983076 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29217 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446503 -3.2397206 -3.2397120 -3.2142402 -3.2142254 -1.9876619 -1.9874630 -1.9839131 -1.9836857 -1.9834780 -1.9834018 -1.9815295 -1.9814367 -1.9779550 -1.9778348 -1.9777503 -1.9775879 -1.9773223 -1.9770854 -1.9768402 -1.9765908 -1.9748007 -1.9745540 -1.9731650 -1.9729776 -0.4023790 -0.2851736 -0.1669768 -0.1638249 0.1776906 0.2024091 0.2904941 0.4379084 0.4511147 0.4888099 0.5167780 0.5419310 0.5426669 0.5476069 0.5764914 0.5974585 0.6078288 0.6126892 0.7762729 0.8566730 0.8640463 0.9232067 0.9660493 0.9928558 1.0470188 1.0804654 1.1412000 1.1679487 1.2618648 1.2972083 1.3551071 1.3683715 1.4568839 1.5551744 1.5955744 1.6088688 1.6113002 1.6568191 1.7036754 1.7314958 1.7751890 1.8859700 1.9237163 1.9759780 1.9990240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29317 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446503 -3.2397206 -3.2397120 -3.2142401 -3.2142255 -1.9876614 -1.9874632 -1.9839126 -1.9836863 -1.9834781 -1.9834019 -1.9815289 -1.9814370 -1.9779547 -1.9778346 -1.9777503 -1.9775884 -1.9773223 -1.9770864 -1.9768393 -1.9765908 -1.9748000 -1.9745546 -1.9731643 -1.9729783 -0.4021812 -0.2854577 -0.1669505 -0.1638645 0.1774847 0.2020601 0.2911808 0.4379971 0.4512724 0.4889271 0.5168701 0.5419176 0.5426506 0.5477638 0.5763759 0.5973877 0.6078264 0.6126716 0.7765574 0.8569856 0.8637550 0.9230923 0.9658035 0.9928771 1.0467179 1.0803472 1.1415355 1.1674778 1.2619412 1.2962970 1.3546686 1.3677418 1.4570251 1.5550754 1.5962847 1.6088095 1.6119092 1.6564404 1.7039952 1.7321619 1.7749532 1.8865983 1.9245864 1.9753132 1.9997413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29418 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446503 -3.2397205 -3.2397121 -3.2142401 -3.2142255 -1.9876608 -1.9874634 -1.9839121 -1.9836870 -1.9834783 -1.9834020 -1.9815284 -1.9814373 -1.9779544 -1.9778345 -1.9777503 -1.9775890 -1.9773224 -1.9770874 -1.9768385 -1.9765909 -1.9747993 -1.9745552 -1.9731636 -1.9729791 -0.4019828 -0.2857424 -0.1669241 -0.1639035 0.1772798 0.2017122 0.2918683 0.4380857 0.4514285 0.4890407 0.5169628 0.5419043 0.5426343 0.5479215 0.5762591 0.5973168 0.6078241 0.6126540 0.7768436 0.8572990 0.8634672 0.9229771 0.9655556 0.9928959 1.0464194 1.0802286 1.1418721 1.1670099 1.2620161 1.2953891 1.3542286 1.3671142 1.4571673 1.5549734 1.5969960 1.6087498 1.6125197 1.6560630 1.7043174 1.7328308 1.7747169 1.8872213 1.9254540 1.9746539 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29518 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252605 -5.7252543 -3.2446546 -3.2446503 -3.2397205 -3.2397121 -3.2142401 -3.2142255 -1.9876603 -1.9874637 -1.9839116 -1.9836877 -1.9834785 -1.9834021 -1.9815278 -1.9814376 -1.9779540 -1.9778343 -1.9777503 -1.9775896 -1.9773224 -1.9770884 -1.9768376 -1.9765910 -1.9747987 -1.9745558 -1.9731629 -1.9729798 -0.4017838 -0.2860279 -0.1668979 -0.1639418 0.1770757 0.2013656 0.2925566 0.4381743 0.4515830 0.4891505 0.5170559 0.5418910 0.5426180 0.5480802 0.5761409 0.5972458 0.6078218 0.6126364 0.7771314 0.8576132 0.8631830 0.9228611 0.9653056 0.9929121 1.0461235 1.0801096 1.1422098 1.1665450 1.2620895 1.2944849 1.3537870 1.3664890 1.4573106 1.5548685 1.5977083 1.6086898 1.6131318 1.6556870 1.7046420 1.7335023 1.7744801 1.8878391 1.9263181 1.9740010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29618 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252543 -3.2446546 -3.2446503 -3.2397205 -3.2397121 -3.2142401 -3.2142255 -1.9876598 -1.9874639 -1.9839111 -1.9836883 -1.9834787 -1.9834021 -1.9815272 -1.9814379 -1.9779537 -1.9778341 -1.9777503 -1.9775901 -1.9773225 -1.9770895 -1.9768368 -1.9765910 -1.9747980 -1.9745564 -1.9731622 -1.9729806 -0.4015842 -0.2863140 -0.1668717 -0.1639795 0.1768724 0.2010203 0.2932455 0.4382630 0.4517359 0.4892566 0.5171495 0.5418778 0.5426018 0.5482397 0.5760213 0.5971747 0.6078196 0.6126188 0.7774208 0.8579281 0.8629023 0.9227444 0.9650535 0.9929258 1.0458301 1.0799902 1.1425486 1.1660831 1.2621610 1.2935845 1.3533437 1.3658663 1.4574549 1.5547606 1.5984215 1.6086293 1.6137454 1.6553123 1.7049690 1.7341764 1.7742430 1.8884518 1.9271773 1.9733559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29719 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252543 -3.2446546 -3.2446503 -3.2397205 -3.2397121 -3.2142400 -3.2142256 -1.9876593 -1.9874641 -1.9839106 -1.9836890 -1.9834788 -1.9834022 -1.9815267 -1.9814382 -1.9779533 -1.9778340 -1.9777502 -1.9775907 -1.9773225 -1.9770905 -1.9768359 -1.9765911 -1.9747973 -1.9745570 -1.9731614 -1.9729813 -0.4013839 -0.2866008 -0.1668456 -0.1640165 0.1766701 0.2006762 0.2939353 0.4383516 0.4518871 0.4893590 0.5172437 0.5418645 0.5425856 0.5484001 0.5759004 0.5971036 0.6078176 0.6126011 0.7777119 0.8582439 0.8626252 0.9226268 0.9647993 0.9929367 1.0455394 1.0798705 1.1428886 1.1656243 1.2622306 1.2926882 1.3528985 1.3652462 1.4576003 1.5546499 1.5991356 1.6085686 1.6143606 1.6549389 1.7052984 1.7348532 1.7740054 1.8890595 1.9280304 1.9727199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29819 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252543 -3.2446545 -3.2446503 -3.2397205 -3.2397122 -3.2142400 -3.2142256 -1.9876588 -1.9874643 -1.9839101 -1.9836897 -1.9834790 -1.9834023 -1.9815261 -1.9814384 -1.9779530 -1.9778338 -1.9777502 -1.9775913 -1.9773225 -1.9770915 -1.9768351 -1.9765912 -1.9747967 -1.9745576 -1.9731607 -1.9729821 -0.4011830 -0.2868883 -0.1668196 -0.1640529 0.1764686 0.2003333 0.2946257 0.4384403 0.4520368 0.4894577 0.5173382 0.5418514 0.5425694 0.5485613 0.5757781 0.5970323 0.6078156 0.6125835 0.7780047 0.8585603 0.8623517 0.9225085 0.9645430 0.9929448 1.0452513 1.0797504 1.1432298 1.1651685 1.2622979 1.2917962 1.3524514 1.3646289 1.4577467 1.5545363 1.5998504 1.6085075 1.6149773 1.6545669 1.7056303 1.7355326 1.7737673 1.8896623 1.9288758 1.9720945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29920 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252544 -3.2446545 -3.2446503 -3.2397204 -3.2397122 -3.2142400 -3.2142256 -1.9876582 -1.9874646 -1.9839096 -1.9836904 -1.9834792 -1.9834024 -1.9815255 -1.9814387 -1.9779526 -1.9778336 -1.9777502 -1.9775919 -1.9773226 -1.9770925 -1.9768342 -1.9765912 -1.9747960 -1.9745582 -1.9731600 -1.9729828 -0.4009815 -0.2871765 -0.1667937 -0.1640886 0.1762680 0.1999917 0.2953169 0.4385290 0.4521849 0.4895527 0.5174333 0.5418382 0.5425532 0.5487233 0.5756544 0.5969609 0.6078137 0.6125658 0.7782991 0.8588776 0.8620818 0.9223894 0.9642846 0.9929502 1.0449661 1.0796298 1.1435721 1.1647158 1.2623627 1.2909089 1.3520021 1.3640146 1.4578941 1.5544198 1.6005661 1.6084462 1.6155956 1.6541962 1.7059646 1.7362146 1.7735289 1.8902603 1.9297118 1.9714815 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30020 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252544 -3.2446545 -3.2446503 -3.2397204 -3.2397122 -3.2142399 -3.2142256 -1.9876577 -1.9874648 -1.9839091 -1.9836910 -1.9834793 -1.9834024 -1.9815250 -1.9814390 -1.9779523 -1.9778335 -1.9777502 -1.9775925 -1.9773226 -1.9770935 -1.9768333 -1.9765913 -1.9747953 -1.9745588 -1.9731593 -1.9729836 -0.4007794 -0.2874653 -0.1667678 -0.1641237 0.1760683 0.1996514 0.2960087 0.4386177 0.4523313 0.4896439 0.5175289 0.5418251 0.5425370 0.5488862 0.5755294 0.5968895 0.6078119 0.6125481 0.7785952 0.8591956 0.8618156 0.9222695 0.9640240 0.9929527 1.0446837 1.0795089 1.1439155 1.1642662 1.2624247 1.2900264 1.3515506 1.3634034 1.4580426 1.5543004 1.6012824 1.6083846 1.6162154 1.6538269 1.7063014 1.7368991 1.7732900 1.8908537 1.9305367 1.9708828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30120 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252544 -3.2446545 -3.2446503 -3.2397204 -3.2397123 -3.2142399 -3.2142257 -1.9876572 -1.9874650 -1.9839085 -1.9836917 -1.9834795 -1.9834025 -1.9815244 -1.9814393 -1.9779520 -1.9778333 -1.9777501 -1.9775930 -1.9773226 -1.9770945 -1.9768325 -1.9765914 -1.9747946 -1.9745594 -1.9731586 -1.9729843 -0.4005767 -0.2877547 -0.1667420 -0.1641581 0.1758695 0.1993123 0.2967013 0.4387064 0.4524762 0.4897315 0.5176249 0.5418120 0.5425209 0.5490498 0.5754030 0.5968180 0.6078101 0.6125304 0.7788929 0.8595143 0.8615529 0.9221488 0.9637613 0.9929523 1.0444041 1.0793877 1.1442600 1.1638198 1.2624836 1.2891492 1.3510966 1.3627954 1.4581920 1.5541783 1.6019994 1.6083228 1.6168367 1.6534589 1.7066406 1.7375862 1.7730507 1.8914424 1.9313481 1.9703005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30221 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252604 -5.7252544 -3.2446545 -3.2446503 -3.2397204 -3.2397123 -3.2142399 -3.2142257 -1.9876567 -1.9874652 -1.9839080 -1.9836924 -1.9834797 -1.9834026 -1.9815238 -1.9814396 -1.9779516 -1.9778331 -1.9777501 -1.9775936 -1.9773227 -1.9770955 -1.9768316 -1.9765915 -1.9747940 -1.9745600 -1.9731579 -1.9729851 -0.4003733 -0.2880448 -0.1667163 -0.1641919 0.1756717 0.1989745 0.2973945 0.4387951 0.4526194 0.4898154 0.5177213 0.5417989 0.5425048 0.5492142 0.5752752 0.5967463 0.6078085 0.6125126 0.7791922 0.8598339 0.8612940 0.9220273 0.9634964 0.9929489 1.0441275 1.0792660 1.1446057 1.1633765 1.2625390 1.2882777 1.3506401 1.3621909 1.4583425 1.5540534 1.6027170 1.6082608 1.6174595 1.6530923 1.7069823 1.7382758 1.7728110 1.8920266 1.9321438 1.9697370 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30321 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252544 -3.2446545 -3.2446504 -3.2397203 -3.2397123 -3.2142399 -3.2142257 -1.9876561 -1.9874655 -1.9839075 -1.9836931 -1.9834798 -1.9834027 -1.9815232 -1.9814399 -1.9779513 -1.9778330 -1.9777501 -1.9775942 -1.9773227 -1.9770965 -1.9768308 -1.9765916 -1.9747933 -1.9745606 -1.9731572 -1.9729858 -0.4001694 -0.2883355 -0.1666907 -0.1642251 0.1754747 0.1986379 0.2980885 0.4388838 0.4527611 0.4898955 0.5178183 0.5417859 0.5424888 0.5493793 0.5751461 0.5966746 0.6078069 0.6124949 0.7794933 0.8601541 0.8610387 0.9219050 0.9632294 0.9929424 1.0438540 1.0791440 1.1449525 1.1629365 1.2625904 1.2874123 1.3501809 1.3615900 1.4584940 1.5539257 1.6034352 1.6081985 1.6180839 1.6527270 1.7073264 1.7389678 1.7725709 1.8926064 1.9329212 1.9691950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30422 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252544 -3.2446545 -3.2446504 -3.2397203 -3.2397123 -3.2142398 -3.2142258 -1.9876556 -1.9874657 -1.9839070 -1.9836937 -1.9834800 -1.9834027 -1.9815227 -1.9814402 -1.9779509 -1.9778328 -1.9777500 -1.9775948 -1.9773227 -1.9770975 -1.9768299 -1.9765917 -1.9747926 -1.9745612 -1.9731564 -1.9729866 -0.3999648 -0.2886269 -0.1666652 -0.1642576 0.1752787 0.1983026 0.2987830 0.4389725 0.4529011 0.4899720 0.5179156 0.5417729 0.5424727 0.5495452 0.5750156 0.5966028 0.6078055 0.6124771 0.7797960 0.8604752 0.8607871 0.9217818 0.9629603 0.9929329 1.0435835 1.0790216 1.1453005 1.1624996 1.2626374 1.2865536 1.3497188 1.3609929 1.4586465 1.5537953 1.6041539 1.6081361 1.6187097 1.6523630 1.7076731 1.7396623 1.7723304 1.8931818 1.9336771 1.9686774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30522 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252544 -3.2446545 -3.2446504 -3.2397203 -3.2397124 -3.2142398 -3.2142258 -1.9876551 -1.9874659 -1.9839065 -1.9836944 -1.9834802 -1.9834028 -1.9815221 -1.9814404 -1.9779505 -1.9778327 -1.9777500 -1.9775953 -1.9773227 -1.9770985 -1.9768290 -1.9765917 -1.9747919 -1.9745617 -1.9731557 -1.9729873 -0.3997596 -0.2889189 -0.1666397 -0.1642895 0.1750835 0.1979685 0.2994783 0.4390613 0.4530396 0.4900447 0.5180135 0.5417600 0.5424567 0.5497118 0.5748837 0.5965309 0.6078041 0.6124593 0.7801003 0.8605391 0.8607969 0.9216579 0.9626889 0.9929202 1.0433162 1.0788988 1.1456496 1.1620661 1.2626794 1.2857021 1.3492537 1.3603998 1.4588000 1.5536621 1.6048731 1.6080736 1.6193370 1.6520004 1.7080222 1.7403593 1.7720895 1.8937530 1.9344084 1.9681876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30622 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252544 -3.2446544 -3.2446504 -3.2397203 -3.2397124 -3.2142398 -3.2142258 -1.9876546 -1.9874661 -1.9839059 -1.9836951 -1.9834803 -1.9834029 -1.9815215 -1.9814407 -1.9779502 -1.9778325 -1.9777499 -1.9775959 -1.9773228 -1.9770995 -1.9768282 -1.9765918 -1.9747913 -1.9745623 -1.9731550 -1.9729881 -0.3995538 -0.2892114 -0.1666144 -0.1643209 0.1748893 0.1976358 0.3001742 0.4391500 0.4531764 0.4901138 0.5181118 0.5417471 0.5424407 0.5498791 0.5747505 0.5964589 0.6078028 0.6124415 0.7804063 0.8602949 0.8611194 0.9215332 0.9624154 0.9929042 1.0430520 1.0787757 1.1459998 1.1616358 1.2627157 1.2848585 1.3487853 1.3598108 1.4589545 1.5535263 1.6055927 1.6080109 1.6199659 1.6516392 1.7083738 1.7410587 1.7718482 1.8943199 1.9351115 1.9677293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30723 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252545 -3.2446544 -3.2446504 -3.2397203 -3.2397124 -3.2142397 -3.2142258 -1.9876540 -1.9874664 -1.9839054 -1.9836958 -1.9834805 -1.9834029 -1.9815210 -1.9814410 -1.9779498 -1.9778324 -1.9777499 -1.9775965 -1.9773228 -1.9771005 -1.9768273 -1.9765919 -1.9747906 -1.9745629 -1.9731543 -1.9729888 -0.3993474 -0.2895046 -0.1665891 -0.1643515 0.1746961 0.1973043 0.3008707 0.4392387 0.4533117 0.4901791 0.5182105 0.5417342 0.5424248 0.5500470 0.5746160 0.5963868 0.6078016 0.6124237 0.7807139 0.8600544 0.8614427 0.9214077 0.9621398 0.9928850 1.0427912 1.0786521 1.1463512 1.1612088 1.2627455 1.2840235 1.3483137 1.3592261 1.4591100 1.5533879 1.6063127 1.6079481 1.6205962 1.6512793 1.7087279 1.7417605 1.7716064 1.8948826 1.9357823 1.9673064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30823 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252545 -3.2446544 -3.2446504 -3.2397202 -3.2397124 -3.2142397 -3.2142259 -1.9876535 -1.9874666 -1.9839049 -1.9836964 -1.9834807 -1.9834030 -1.9815204 -1.9814413 -1.9779495 -1.9778322 -1.9777498 -1.9775971 -1.9773228 -1.9771015 -1.9768264 -1.9765920 -1.9747899 -1.9745635 -1.9731535 -1.9729896 -0.3991403 -0.2897984 -0.1665639 -0.1643816 0.1745037 0.1969741 0.3015679 0.4393275 0.4534453 0.4902408 0.5183096 0.5417214 0.5424088 0.5502156 0.5744800 0.5963146 0.6078004 0.6124058 0.7810233 0.8598176 0.8617667 0.9212814 0.9618619 0.9928625 1.0425336 1.0785282 1.1467037 1.1607851 1.2627681 1.2831981 1.3478385 1.3586458 1.4592665 1.5532468 1.6070331 1.6078852 1.6212279 1.6509207 1.7090845 1.7424647 1.7713643 1.8954413 1.9364165 1.9669233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30924 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252545 -3.2446544 -3.2446504 -3.2397202 -3.2397125 -3.2142397 -3.2142259 -1.9876530 -1.9874668 -1.9839043 -1.9836971 -1.9834808 -1.9834031 -1.9815198 -1.9814416 -1.9779491 -1.9778321 -1.9777498 -1.9775977 -1.9773228 -1.9771025 -1.9768256 -1.9765921 -1.9747892 -1.9745641 -1.9731528 -1.9729903 -0.3989327 -0.2900928 -0.1665389 -0.1644111 0.1743124 0.1966451 0.3022656 0.4394163 0.4535774 0.4902987 0.5184092 0.5417086 0.5423929 0.5503848 0.5743427 0.5962423 0.6077994 0.6123880 0.7813342 0.8595846 0.8620915 0.9211542 0.9615819 0.9928365 1.0422795 1.0784040 1.1470573 1.1603648 1.2627825 1.2823832 1.3473597 1.3580702 1.4594239 1.5531031 1.6077537 1.6078222 1.6218612 1.6505636 1.7094436 1.7431712 1.7711218 1.8959958 1.9370096 1.9665847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31024 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252603 -5.7252545 -3.2446544 -3.2446504 -3.2397202 -3.2397125 -3.2142396 -3.2142259 -1.9876524 -1.9874671 -1.9839038 -1.9836978 -1.9834810 -1.9834032 -1.9815192 -1.9814419 -1.9779488 -1.9778319 -1.9777497 -1.9775982 -1.9773228 -1.9771035 -1.9768247 -1.9765922 -1.9747886 -1.9745647 -1.9731521 -1.9729911 -0.3987245 -0.2903877 -0.1665139 -0.1644400 0.1741219 0.1963175 0.3029640 0.4395050 0.4537078 0.4903530 0.5185093 0.5416958 0.5423771 0.5505547 0.5742041 0.5961699 0.6077985 0.6123701 0.7816469 0.8593553 0.8624169 0.9210263 0.9612996 0.9928071 1.0420288 1.0782793 1.1474120 1.1599478 1.2627875 1.2815800 1.3468771 1.3574994 1.4595824 1.5529568 1.6077592 1.6084745 1.6224959 1.6502077 1.7098052 1.7438800 1.7708789 1.8965463 1.9375568 1.9662953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31124 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252545 -3.2446544 -3.2446504 -3.2397202 -3.2397125 -3.2142396 -3.2142260 -1.9876519 -1.9874673 -1.9839033 -1.9836985 -1.9834812 -1.9834032 -1.9815187 -1.9814422 -1.9779484 -1.9778318 -1.9777496 -1.9775988 -1.9773228 -1.9771045 -1.9768238 -1.9765923 -1.9747879 -1.9745653 -1.9731514 -1.9729918 -0.3985156 -0.2906833 -0.1664890 -0.1644683 0.1739324 0.1959911 0.3036630 0.4395938 0.4538367 0.4904036 0.5186097 0.5416831 0.5423613 0.5507251 0.5740641 0.5960975 0.6077976 0.6123522 0.7819612 0.8591297 0.8627432 0.9208975 0.9610152 0.9927741 1.0417817 1.0781543 1.1477679 1.1595343 1.2627818 1.2807898 1.3463905 1.3569336 1.4597418 1.5528080 1.6076961 1.6091956 1.6231321 1.6498532 1.7101692 1.7445912 1.7706357 1.8970928 1.9380532 1.9660601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31225 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252545 -3.2446544 -3.2446504 -3.2397201 -3.2397126 -3.2142396 -3.2142260 -1.9876514 -1.9874675 -1.9839027 -1.9836992 -1.9834813 -1.9834033 -1.9815181 -1.9814425 -1.9779481 -1.9778317 -1.9777496 -1.9775994 -1.9773228 -1.9771055 -1.9768230 -1.9765924 -1.9747872 -1.9745659 -1.9731507 -1.9729925 -0.3983061 -0.2909794 -0.1664642 -0.1644960 0.1737439 0.1956660 0.3043626 0.4396826 0.4539640 0.4904505 0.5187106 0.5416704 0.5423455 0.5508961 0.5739228 0.5960249 0.6077968 0.6123343 0.7822771 0.8589079 0.8630701 0.9207679 0.9607286 0.9927376 1.0415381 1.0780289 1.1481249 1.1591241 1.2627639 1.2800141 1.3458999 1.3563728 1.4599021 1.5526566 1.6076331 1.6099168 1.6237697 1.6495001 1.7105359 1.7453047 1.7703920 1.8976353 1.9384941 1.9658838 1.9998947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31325 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252545 -3.2446544 -3.2446504 -3.2397201 -3.2397126 -3.2142396 -3.2142260 -1.9876508 -1.9874678 -1.9839022 -1.9836999 -1.9834815 -1.9834034 -1.9815175 -1.9814427 -1.9779477 -1.9778315 -1.9777495 -1.9776000 -1.9773228 -1.9771064 -1.9768221 -1.9765926 -1.9747865 -1.9745665 -1.9731499 -1.9729933 -0.3980961 -0.2912760 -0.1664395 -0.1645231 0.1735564 0.1953422 0.3050628 0.4397713 0.4540897 0.4904937 0.5188118 0.5416578 0.5423297 0.5510677 0.5737802 0.5959522 0.6077961 0.6123164 0.7825947 0.8586899 0.8633978 0.9206375 0.9604397 0.9926974 1.0412982 1.0779032 1.1484831 1.1587175 1.2627321 1.2792546 1.3454051 1.3558173 1.4600635 1.5525027 1.6075700 1.6106381 1.6244087 1.6491483 1.7109050 1.7460204 1.7701479 1.8981738 1.9388749 1.9657711 1.9996768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31426 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252545 -3.2446544 -3.2446504 -3.2397201 -3.2397126 -3.2142395 -3.2142260 -1.9876503 -1.9874680 -1.9839016 -1.9837005 -1.9834816 -1.9834034 -1.9815169 -1.9814430 -1.9779473 -1.9778314 -1.9777494 -1.9776006 -1.9773228 -1.9771074 -1.9768212 -1.9765927 -1.9747859 -1.9745671 -1.9731492 -1.9729940 -0.3978854 -0.2915733 -0.1664149 -0.1645497 0.1733698 0.1950197 0.3057635 0.4398601 0.4542138 0.4905333 0.5189135 0.5416452 0.5423140 0.5512398 0.5736362 0.5958795 0.6077956 0.6122985 0.7829140 0.8584757 0.8637262 0.9205063 0.9601487 0.9926536 1.0410619 1.0777770 1.1488423 1.1583142 1.2626845 1.2785132 1.3449059 1.3552672 1.4602258 1.5523464 1.6075070 1.6113595 1.6250492 1.6487979 1.7112766 1.7467384 1.7699035 1.8987082 1.9391919 1.9657260 1.9994446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31526 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252546 -3.2446543 -3.2446504 -3.2397201 -3.2397126 -3.2142395 -3.2142261 -1.9876498 -1.9874682 -1.9839011 -1.9837012 -1.9834818 -1.9834035 -1.9815164 -1.9814433 -1.9779470 -1.9778313 -1.9777493 -1.9776011 -1.9773228 -1.9771084 -1.9768203 -1.9765928 -1.9747852 -1.9745677 -1.9731485 -1.9729948 -0.3976741 -0.2918710 -0.1663904 -0.1645756 0.1731842 0.1946985 0.3064648 0.4399489 0.4543363 0.4905691 0.5190156 0.5416326 0.5422983 0.5514125 0.5734909 0.5958066 0.6077950 0.6122805 0.7832349 0.8582653 0.8640553 0.9203742 0.9598554 0.9926060 1.0408294 1.0776505 1.1492027 1.1579145 1.2626190 1.2777923 1.3444024 1.3547225 1.4603891 1.5521876 1.6074440 1.6120808 1.6256912 1.6484488 1.7116507 1.7474587 1.7696587 1.8992386 1.9394418 1.9657516 1.9991984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31627 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252546 -3.2446543 -3.2446505 -3.2397200 -3.2397127 -3.2142395 -3.2142261 -1.9876492 -1.9874684 -1.9839005 -1.9837019 -1.9834820 -1.9834035 -1.9815158 -1.9814436 -1.9779466 -1.9778311 -1.9777492 -1.9776017 -1.9773228 -1.9771094 -1.9768195 -1.9765929 -1.9747845 -1.9745682 -1.9731477 -1.9729955 -0.3974622 -0.2921693 -0.1663660 -0.1646010 0.1729995 0.1943786 0.3071667 0.4400376 0.4544572 0.4906013 0.5191181 0.5416201 0.5422826 0.5515856 0.5733443 0.5957337 0.6077946 0.6122626 0.7835575 0.8580587 0.8643852 0.9202413 0.9595599 0.9925546 1.0406008 1.0775237 1.1495643 1.1575183 1.2625330 1.2770941 1.3438943 1.3541834 1.4605533 1.5520264 1.6073811 1.6128022 1.6263345 1.6481011 1.7120274 1.7481811 1.7694135 1.8997649 1.9396226 1.9658503 1.9989383 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31727 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252602 -5.7252546 -3.2446543 -3.2446505 -3.2397200 -3.2397127 -3.2142394 -3.2142261 -1.9876487 -1.9874687 -1.9839000 -1.9837026 -1.9834821 -1.9834036 -1.9815152 -1.9814439 -1.9779462 -1.9778310 -1.9777491 -1.9776023 -1.9773228 -1.9771103 -1.9768186 -1.9765930 -1.9747838 -1.9745688 -1.9731470 -1.9729963 -0.3972497 -0.2924682 -0.1663417 -0.1646259 0.1728159 0.1940600 0.3078691 0.4401264 0.4545766 0.4906298 0.5192210 0.5416076 0.5422670 0.5517592 0.5731963 0.5956607 0.6077943 0.6122446 0.7838817 0.8578558 0.8647158 0.9201077 0.9592622 0.9924994 1.0403759 1.0773964 1.1499269 1.1571256 1.2624238 1.2764215 1.3433817 1.3536500 1.4607184 1.5518628 1.6073182 1.6135235 1.6269793 1.6477547 1.7124065 1.7489057 1.7691679 1.9002871 1.9397331 1.9660232 1.9986644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31827 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252546 -3.2446543 -3.2446505 -3.2397200 -3.2397127 -3.2142394 -3.2142262 -1.9876482 -1.9874689 -1.9838994 -1.9837033 -1.9834823 -1.9834037 -1.9815146 -1.9814442 -1.9779459 -1.9778309 -1.9777490 -1.9776029 -1.9773228 -1.9771113 -1.9768177 -1.9765931 -1.9747832 -1.9745694 -1.9731463 -1.9729970 -0.3970366 -0.2927675 -0.1663175 -0.1646502 0.1726332 0.1937427 0.3085720 0.4402152 0.4546944 0.4906547 0.5193242 0.5415952 0.5422514 0.5519332 0.5730471 0.5955875 0.6077941 0.6122266 0.7842076 0.8576568 0.8650471 0.9199731 0.9589623 0.9924403 1.0401550 1.0772688 1.1502907 1.1567365 1.2622887 1.2757773 1.3428644 1.3531223 1.4608846 1.5516969 1.6072555 1.6142446 1.6276255 1.6474097 1.7127882 1.7496326 1.7689220 1.9008050 1.9397738 1.9662700 1.9983769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31928 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252546 -3.2446543 -3.2446505 -3.2397200 -3.2397127 -3.2142394 -3.2142262 -1.9876476 -1.9874691 -1.9838989 -1.9837040 -1.9834824 -1.9834037 -1.9815140 -1.9814445 -1.9779455 -1.9778308 -1.9777489 -1.9776035 -1.9773228 -1.9771123 -1.9768168 -1.9765933 -1.9747825 -1.9745700 -1.9731455 -1.9729978 -0.3968229 -0.2930674 -0.1662934 -0.1646739 0.1724515 0.1934267 0.3092755 0.4403039 0.4548106 0.4906758 0.5194279 0.5415828 0.5422359 0.5521077 0.5728965 0.5955143 0.6077939 0.6122086 0.7845352 0.8574616 0.8653791 0.9198378 0.9586602 0.9923772 1.0399381 1.0771409 1.1506556 1.1563510 1.2621246 1.2751646 1.3423424 1.3526004 1.4610516 1.5515285 1.6071928 1.6149656 1.6282730 1.6470661 1.7131724 1.7503615 1.7686757 1.9013185 1.9397460 1.9665896 1.9980761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32028 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252546 -3.2446543 -3.2446505 -3.2397199 -3.2397128 -3.2142393 -3.2142262 -1.9876471 -1.9874694 -1.9838983 -1.9837047 -1.9834826 -1.9834038 -1.9815135 -1.9814448 -1.9779451 -1.9778306 -1.9777488 -1.9776041 -1.9773228 -1.9771132 -1.9768160 -1.9765934 -1.9747818 -1.9745706 -1.9731448 -1.9729985 -0.3966086 -0.2933678 -0.1662694 -0.1646970 0.1722708 0.1931120 0.3099795 0.4403926 0.4549252 0.4906933 0.5195319 0.5415705 0.5422204 0.5522826 0.5727447 0.5954410 0.6077939 0.6121906 0.7848644 0.8572703 0.8657118 0.9197016 0.9583558 0.9923101 1.0397252 1.0770126 1.1510216 1.1559690 1.2619284 1.2745863 1.3418158 1.3520844 1.4612196 1.5513579 1.6071303 1.6156864 1.6289220 1.6467238 1.7135591 1.7510927 1.7684290 1.9018276 1.9396524 1.9669795 1.9977620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32129 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252546 -3.2446543 -3.2446505 -3.2397199 -3.2397128 -3.2142393 -3.2142262 -1.9876465 -1.9874696 -1.9838978 -1.9837053 -1.9834827 -1.9834038 -1.9815129 -1.9814451 -1.9779448 -1.9778305 -1.9777487 -1.9776046 -1.9773228 -1.9771142 -1.9768151 -1.9765935 -1.9747811 -1.9745712 -1.9731441 -1.9729993 -0.3963937 -0.2936687 -0.1662455 -0.1647197 0.1720912 0.1927986 0.3106839 0.4404814 0.4550383 0.4907072 0.5196363 0.5415582 0.5422049 0.5524580 0.5725915 0.5953676 0.6077939 0.6121726 0.7851952 0.8570827 0.8660453 0.9195646 0.9580492 0.9922390 1.0395164 1.0768839 1.1513887 1.1555907 1.2616973 1.2740454 1.3412844 1.3515742 1.4613886 1.5511850 1.6070679 1.6164070 1.6295724 1.6463829 1.7139483 1.7518259 1.7681819 1.9023320 1.9394965 1.9674364 1.9974348 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32229 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252546 -3.2446543 -3.2446505 -3.2397199 -3.2397128 -3.2142393 -3.2142263 -1.9876460 -1.9874699 -1.9838972 -1.9837060 -1.9834829 -1.9834039 -1.9815123 -1.9814454 -1.9779444 -1.9778304 -1.9777486 -1.9776052 -1.9773228 -1.9771152 -1.9768142 -1.9765937 -1.9747804 -1.9745718 -1.9731433 -1.9730000 -0.3961782 -0.2939701 -0.1662217 -0.1647418 0.1719125 0.1924865 0.3113889 0.4405701 0.4551499 0.4907174 0.5197410 0.5415459 0.5421895 0.5526336 0.5724371 0.5952940 0.6077940 0.6121546 0.7855277 0.8568990 0.8663794 0.9194268 0.9577404 0.9921638 1.0393117 1.0767548 1.1517570 1.1552160 1.2614287 1.2735445 1.3407483 1.3510698 1.4615584 1.5510098 1.6070057 1.6171273 1.6302242 1.6460434 1.7143400 1.7525613 1.7679345 1.9028317 1.9392825 1.9679564 1.9970947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32329 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252547 -3.2446542 -3.2446505 -3.2397199 -3.2397129 -3.2142392 -3.2142263 -1.9876455 -1.9874701 -1.9838966 -1.9837067 -1.9834831 -1.9834040 -1.9815117 -1.9814457 -1.9779440 -1.9778303 -1.9777485 -1.9776058 -1.9773228 -1.9771161 -1.9768133 -1.9765938 -1.9747798 -1.9745723 -1.9731426 -1.9730007 -0.3959621 -0.2942720 -0.1661981 -0.1647633 0.1717348 0.1921757 0.3120944 0.4406588 0.4552599 0.4907239 0.5198462 0.5415337 0.5421741 0.5528097 0.5722815 0.5952204 0.6077942 0.6121365 0.7858619 0.8567191 0.8667143 0.9192881 0.9574293 0.9920844 1.0391111 1.0766254 1.1521263 1.1548450 1.2611206 1.2730857 1.3402075 1.3505713 1.4617292 1.5508324 1.6069436 1.6178472 1.6308773 1.6457052 1.7147343 1.7532987 1.7676867 1.9033263 1.9390150 1.9685351 1.9967418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32430 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252547 -3.2446542 -3.2446505 -3.2397198 -3.2397129 -3.2142392 -3.2142263 -1.9876449 -1.9874703 -1.9838961 -1.9837074 -1.9834832 -1.9834040 -1.9815111 -1.9814460 -1.9779437 -1.9778302 -1.9777484 -1.9776064 -1.9773228 -1.9771171 -1.9768124 -1.9765939 -1.9747791 -1.9745729 -1.9731419 -1.9730015 -0.3957454 -0.2945743 -0.1661745 -0.1647843 0.1715582 0.1918663 0.3128003 0.4407475 0.4553683 0.4907268 0.5199516 0.5415216 0.5421587 0.5529861 0.5721245 0.5951467 0.6077945 0.6121185 0.7861977 0.8565431 0.8670499 0.9191486 0.9571160 0.9920009 1.0389148 1.0764957 1.1524968 1.1544777 1.2607715 1.2726703 1.3396621 1.3500786 1.4619010 1.5506527 1.6068818 1.6185667 1.6315318 1.6453683 1.7151310 1.7540382 1.7674385 1.9038155 1.9386990 1.9691678 1.9963764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32530 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252601 -5.7252547 -3.2446542 -3.2446505 -3.2397198 -3.2397129 -3.2142392 -3.2142264 -1.9876444 -1.9874706 -1.9838955 -1.9837081 -1.9834834 -1.9834041 -1.9815106 -1.9814462 -1.9779433 -1.9778301 -1.9777483 -1.9776070 -1.9773227 -1.9771180 -1.9768115 -1.9765941 -1.9747784 -1.9745735 -1.9731411 -1.9730022 -0.3955281 -0.2948772 -0.1661511 -0.1648048 0.1713826 0.1915581 0.3135068 0.4408362 0.4554752 0.4907261 0.5200575 0.5415094 0.5421434 0.5531628 0.5719663 0.5950729 0.6077949 0.6121004 0.7865352 0.8563708 0.8673861 0.9190082 0.9568005 0.9919132 1.0387227 1.0763655 1.1528684 1.1541140 1.2603809 1.2722989 1.3391121 1.3495916 1.4620736 1.5504709 1.6068201 1.6192859 1.6321877 1.6450329 1.7155303 1.7547798 1.7671900 1.9042992 1.9383394 1.9698501 1.9959987 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32631 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252547 -3.2446542 -3.2446505 -3.2397198 -3.2397129 -3.2142391 -3.2142264 -1.9876438 -1.9874708 -1.9838949 -1.9837088 -1.9834835 -1.9834041 -1.9815100 -1.9814465 -1.9779429 -1.9778300 -1.9777481 -1.9776076 -1.9773227 -1.9771190 -1.9768107 -1.9765942 -1.9747777 -1.9745741 -1.9731404 -1.9730030 -0.3953102 -0.2951805 -0.1661278 -0.1648248 0.1712080 0.1912513 0.3142136 0.4409248 0.4555805 0.4907217 0.5201636 0.5414974 0.5421281 0.5533398 0.5718069 0.5949990 0.6077954 0.6120824 0.7868743 0.8562025 0.8677231 0.9188671 0.9564828 0.9918212 1.0385349 1.0762351 1.1532412 1.1537541 1.2599494 1.2719710 1.3385576 1.3491104 1.4622472 1.5502869 1.6067587 1.6200046 1.6328449 1.6446988 1.7159320 1.7555234 1.7669411 1.9047769 1.9379411 1.9705774 1.9956087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32731 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252547 -3.2446542 -3.2446505 -3.2397198 -3.2397130 -3.2142391 -3.2142264 -1.9876433 -1.9874710 -1.9838944 -1.9837095 -1.9834837 -1.9834042 -1.9815094 -1.9814468 -1.9779425 -1.9778299 -1.9777480 -1.9776082 -1.9773227 -1.9771199 -1.9768098 -1.9765944 -1.9747770 -1.9745747 -1.9731397 -1.9730037 -0.3950917 -0.2954843 -0.1661046 -0.1648443 0.1710344 0.1909458 0.3149210 0.4410135 0.4556843 0.4907136 0.5202702 0.5414854 0.5421129 0.5535171 0.5716463 0.5949250 0.6077960 0.6120643 0.7872150 0.8560379 0.8680607 0.9187251 0.9561628 0.9917249 1.0383515 1.0761042 1.1533980 1.1536150 1.2594781 1.2716855 1.3379987 1.3486347 1.4624217 1.5501008 1.6066975 1.6207227 1.6335035 1.6443660 1.7163363 1.7562690 1.7666918 1.9052482 1.9375089 1.9713454 1.9952068 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32831 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252547 -3.2446542 -3.2446505 -3.2397197 -3.2397130 -3.2142391 -3.2142264 -1.9876428 -1.9874713 -1.9838938 -1.9837102 -1.9834838 -1.9834042 -1.9815088 -1.9814471 -1.9779422 -1.9778298 -1.9777479 -1.9776087 -1.9773227 -1.9771208 -1.9768089 -1.9765945 -1.9747764 -1.9745753 -1.9731389 -1.9730045 -0.3948727 -0.2957885 -0.1660815 -0.1648632 0.1708619 0.1906417 0.3156287 0.4411021 0.4557866 0.4907019 0.5203770 0.5414734 0.5420977 0.5536947 0.5714844 0.5948508 0.6077966 0.6120462 0.7875574 0.8558772 0.8683991 0.9185822 0.9558406 0.9916243 1.0381724 1.0759730 1.1530455 1.1539900 1.2589692 1.2714402 1.3374354 1.3481647 1.4625971 1.5499126 1.6066366 1.6214404 1.6341634 1.6440347 1.7167430 1.7570166 1.7664421 1.9057127 1.9370472 1.9721502 1.9947930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32932 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252547 -3.2446542 -3.2446506 -3.2397197 -3.2397130 -3.2142390 -3.2142265 -1.9876422 -1.9874715 -1.9838932 -1.9837109 -1.9834840 -1.9834043 -1.9815082 -1.9814474 -1.9779418 -1.9778297 -1.9777477 -1.9776093 -1.9773226 -1.9771218 -1.9768080 -1.9765947 -1.9747757 -1.9745758 -1.9731382 -1.9730052 -0.3946530 -0.2960932 -0.1660585 -0.1648817 0.1706904 0.1903388 0.3163369 0.4411907 0.4558873 0.4906866 0.5204842 0.5414615 0.5420826 0.5538725 0.5713213 0.5947766 0.6077974 0.6120281 0.7879014 0.8557204 0.8687382 0.9184385 0.9555161 0.9915193 1.0379977 1.0758415 1.1526969 1.1543660 1.2584251 1.2712325 1.3368679 1.3477000 1.4627734 1.5497223 1.6065759 1.6221574 1.6348247 1.6437047 1.7171522 1.7577662 1.7661921 1.9061697 1.9365603 1.9729883 1.9943676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33032 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252548 -3.2446542 -3.2446506 -3.2397197 -3.2397130 -3.2142390 -3.2142265 -1.9876417 -1.9874717 -1.9838926 -1.9837116 -1.9834841 -1.9834043 -1.9815076 -1.9814477 -1.9779414 -1.9778296 -1.9777476 -1.9776099 -1.9773226 -1.9771227 -1.9768071 -1.9765948 -1.9747750 -1.9745764 -1.9731374 -1.9730059 -0.3944327 -0.2963983 -0.1660356 -0.1648996 0.1705199 0.1900373 0.3170455 0.4412792 0.4559865 0.4906676 0.5205917 0.5414496 0.5420675 0.5540505 0.5711571 0.5947023 0.6077982 0.6120100 0.7882471 0.8555674 0.8690779 0.9182940 0.9551895 0.9914100 1.0378274 1.0757096 1.1523521 1.1547432 1.2578489 1.2710596 1.3362963 1.3472407 1.4629506 1.5495299 1.6065155 1.6228738 1.6354873 1.6433761 1.7175639 1.7585178 1.7659418 1.9066185 1.9360521 1.9738562 1.9939307 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33133 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252548 -3.2446541 -3.2446506 -3.2397197 -3.2397131 -3.2142390 -3.2142265 -1.9876411 -1.9874720 -1.9838920 -1.9837123 -1.9834843 -1.9834044 -1.9815071 -1.9814480 -1.9779410 -1.9778295 -1.9777474 -1.9776105 -1.9773226 -1.9771237 -1.9768062 -1.9765950 -1.9747743 -1.9745770 -1.9731367 -1.9730067 -0.3942118 -0.2967038 -0.1660129 -0.1649171 0.1703505 0.1897372 0.3177546 0.4413678 0.4560842 0.4906450 0.5206995 0.5414378 0.5420524 0.5542287 0.5709916 0.5946279 0.6077991 0.6119919 0.7885944 0.8554182 0.8694183 0.9181486 0.9548606 0.9912963 1.0376616 1.0755773 1.1520110 1.1551215 1.2572437 1.2709183 1.3357207 1.3467865 1.4631287 1.5493355 1.6064554 1.6235896 1.6361513 1.6430488 1.7179781 1.7592714 1.7656910 1.9070585 1.9355266 1.9747510 1.9934825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33233 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252600 -5.7252548 -3.2446541 -3.2446506 -3.2397196 -3.2397131 -3.2142390 -3.2142266 -1.9876406 -1.9874722 -1.9838915 -1.9837130 -1.9834844 -1.9834044 -1.9815065 -1.9814483 -1.9779407 -1.9778294 -1.9777473 -1.9776111 -1.9773225 -1.9771246 -1.9768054 -1.9765951 -1.9747736 -1.9745776 -1.9731360 -1.9730074 -0.3939904 -0.2970098 -0.1659903 -0.1649340 0.1701822 0.1894383 0.3184640 0.4414563 0.4561804 0.4906188 0.5208076 0.5414260 0.5420374 0.5544072 0.5708250 0.5945534 0.6078001 0.6119738 0.7889433 0.8552729 0.8697594 0.9180024 0.9545294 0.9911781 1.0375003 1.0754447 1.1516738 1.1555010 1.2566127 1.2708055 1.3351412 1.3463375 1.4633077 1.5491391 1.6063956 1.6243046 1.6368165 1.6427229 1.7183948 1.7600268 1.7654399 1.9074887 1.9349872 1.9756701 1.9930233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252548 -3.2446541 -3.2446506 -3.2397196 -3.2397131 -3.2142389 -3.2142266 -1.9876400 -1.9874725 -1.9838909 -1.9837136 -1.9834845 -1.9834045 -1.9815059 -1.9814486 -1.9779403 -1.9778293 -1.9777471 -1.9776117 -1.9773225 -1.9771255 -1.9768045 -1.9765953 -1.9747730 -1.9745782 -1.9731352 -1.9730082 -0.3937683 -0.2973162 -0.1659678 -0.1649505 0.1700149 0.1891408 0.3191738 0.4415447 0.4562751 0.4905889 0.5209160 0.5414143 0.5420224 0.5545858 0.5706572 0.5944787 0.6078013 0.6119556 0.7892939 0.8551314 0.8701012 0.9178554 0.9541961 0.9910555 1.0373435 1.0753118 1.1513405 1.1558815 1.2559590 1.2707181 1.3345581 1.3458934 1.4634877 1.5489407 1.6063362 1.6250189 1.6374831 1.6423984 1.7188140 1.7607843 1.7651885 1.9079081 1.9344375 1.9766110 1.9925532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33434 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252548 -3.2446541 -3.2446506 -3.2397196 -3.2397132 -3.2142389 -3.2142266 -1.9876395 -1.9874727 -1.9838903 -1.9837143 -1.9834847 -1.9834045 -1.9815053 -1.9814489 -1.9779399 -1.9778293 -1.9777470 -1.9776123 -1.9773224 -1.9771264 -1.9768036 -1.9765955 -1.9747723 -1.9745787 -1.9731345 -1.9730089 -0.3935457 -0.2976230 -0.1659454 -0.1649665 0.1698486 0.1888447 0.3198840 0.4416332 0.4563683 0.4905554 0.5210248 0.5414026 0.5420075 0.5547645 0.5704883 0.5944040 0.6078025 0.6119375 0.7896461 0.8549938 0.8704437 0.9177075 0.9538605 0.9909284 1.0371912 1.0751784 1.1510110 1.1562631 1.2552852 1.2706533 1.3339714 1.3454542 1.4636685 1.5487404 1.6062770 1.6257324 1.6381510 1.6420752 1.7192356 1.7615436 1.7649366 1.9083155 1.9338808 1.9775717 1.9920723 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33534 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252548 -3.2446541 -3.2446506 -3.2397196 -3.2397132 -3.2142389 -3.2142267 -1.9876389 -1.9874729 -1.9838897 -1.9837150 -1.9834848 -1.9834046 -1.9815047 -1.9814492 -1.9779395 -1.9778292 -1.9777468 -1.9776129 -1.9773224 -1.9771274 -1.9768027 -1.9765956 -1.9747716 -1.9745793 -1.9731337 -1.9730096 -0.3933224 -0.2979302 -0.1659232 -0.1649820 0.1696835 0.1885499 0.3205946 0.4417216 0.4564600 0.4905183 0.5211338 0.5413910 0.5419927 0.5549434 0.5703182 0.5943292 0.6078037 0.6119194 0.7899999 0.8548600 0.8707869 0.9175588 0.9535227 0.9907969 1.0370434 1.0750448 1.1506853 1.1566459 1.2545941 1.2706085 1.3333812 1.3450196 1.4638502 1.5485381 1.6062183 1.6264451 1.6388202 1.6417534 1.7196596 1.7623048 1.7646845 1.9087095 1.9333205 1.9785503 1.9915810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33635 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252548 -3.2446541 -3.2446506 -3.2397195 -3.2397132 -3.2142388 -3.2142267 -1.9876384 -1.9874732 -1.9838891 -1.9837157 -1.9834850 -1.9834046 -1.9815041 -1.9814495 -1.9779391 -1.9778291 -1.9777466 -1.9776134 -1.9773224 -1.9771283 -1.9768018 -1.9765958 -1.9747709 -1.9745799 -1.9731330 -1.9730104 -0.3930986 -0.2982379 -0.1659010 -0.1649971 0.1695194 0.1882564 0.3213055 0.4418100 0.4565502 0.4904775 0.5212431 0.5413794 0.5419778 0.5551224 0.5701471 0.5942542 0.6078051 0.6119012 0.7903554 0.8547300 0.8711307 0.9174092 0.9531827 0.9906608 1.0369002 1.0749108 1.1503636 1.1570297 1.2538880 1.2705815 1.3327878 1.3445896 1.4640328 1.5483340 1.6061599 1.6271569 1.6394907 1.6414330 1.7200862 1.7630679 1.7644319 1.9090884 1.9327598 1.9795450 1.9910793 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33735 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252548 -3.2446541 -3.2446506 -3.2397195 -3.2397132 -3.2142388 -3.2142267 -1.9876378 -1.9874734 -1.9838885 -1.9837164 -1.9834851 -1.9834047 -1.9815036 -1.9814498 -1.9779387 -1.9778290 -1.9777465 -1.9776140 -1.9773223 -1.9771292 -1.9768009 -1.9765960 -1.9747702 -1.9745805 -1.9731322 -1.9730111 -0.3928742 -0.2985459 -0.1658790 -0.1650117 0.1693564 0.1879643 0.3220168 0.4418983 0.4566389 0.4904331 0.5213527 0.5413679 0.5419630 0.5553015 0.5699748 0.5941792 0.6078066 0.6118831 0.7907124 0.8546038 0.8714752 0.9172588 0.9528405 0.9905203 1.0367616 1.0747764 1.1500458 1.1574147 1.2531689 1.2705701 1.3321913 1.3441639 1.4642162 1.5481279 1.6061018 1.6278678 1.6401624 1.6411140 1.7205151 1.7638328 1.7641790 1.9094504 1.9322022 1.9805546 1.9905675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33835 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446540 -3.2446506 -3.2397195 -3.2397133 -3.2142388 -3.2142267 -1.9876373 -1.9874737 -1.9838879 -1.9837171 -1.9834853 -1.9834047 -1.9815030 -1.9814501 -1.9779384 -1.9778290 -1.9777463 -1.9776146 -1.9773223 -1.9771301 -1.9768000 -1.9765962 -1.9747696 -1.9745811 -1.9731315 -1.9730119 -0.3926492 -0.2988543 -0.1658572 -0.1650258 0.1691944 0.1876735 0.3227284 0.4419866 0.4567262 0.4903851 0.5214626 0.5413565 0.5419483 0.5554807 0.5698014 0.5941040 0.6078082 0.6118649 0.7910711 0.8544815 0.8718204 0.9171076 0.9524961 0.9903752 1.0366275 1.0746417 1.1497319 1.1578008 1.2524387 1.2705725 1.3315918 1.3437426 1.4644006 1.5479200 1.6060442 1.6285778 1.6407963 1.6408355 1.7209465 1.7639257 1.7645997 1.9097933 1.9316511 1.9815775 1.9900457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33936 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252599 -5.7252549 -3.2446540 -3.2446506 -3.2397195 -3.2397133 -3.2142387 -3.2142268 -1.9876367 -1.9874739 -1.9838873 -1.9837178 -1.9834854 -1.9834048 -1.9815024 -1.9814504 -1.9779380 -1.9778289 -1.9777461 -1.9776152 -1.9773222 -1.9771310 -1.9767991 -1.9765963 -1.9747689 -1.9745816 -1.9731307 -1.9730126 -0.3924236 -0.2991630 -0.1658354 -0.1650395 0.1690336 0.1873841 0.3234404 0.4420748 0.4568119 0.4903335 0.5215727 0.5413451 0.5419336 0.5556600 0.5696270 0.5940288 0.6078098 0.6118468 0.7914314 0.8543630 0.8721663 0.9169555 0.9521495 0.9902256 1.0364981 1.0745067 1.1494220 1.1581880 1.2516990 1.2705872 1.3309894 1.3433253 1.4645858 1.5477103 1.6059869 1.6292867 1.6404800 1.6415098 1.7213803 1.7636720 1.7653683 1.9101147 1.9311104 1.9826127 1.9895141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 863.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34036 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252549 -3.2446540 -3.2446506 -3.2397194 -3.2397133 -3.2142387 -3.2142268 -1.9876362 -1.9874742 -1.9838867 -1.9837185 -1.9834855 -1.9834048 -1.9815018 -1.9814507 -1.9779376 -1.9778289 -1.9777459 -1.9776158 -1.9773222 -1.9771319 -1.9767982 -1.9765965 -1.9747682 -1.9745822 -1.9731300 -1.9730133 -0.3921975 -0.2994722 -0.1658138 -0.1650527 0.1688738 0.1870961 0.3241527 0.4421630 0.4568962 0.4902782 0.5216832 0.5413337 0.5419190 0.5558393 0.5694515 0.5939534 0.6078116 0.6118286 0.7917933 0.8542483 0.8725128 0.9168025 0.9518006 0.9900715 1.0363732 1.0743713 1.1491160 1.1585762 1.2509511 1.2706128 1.3303844 1.3429121 1.4647719 1.5474987 1.6059301 1.6299947 1.6401651 1.6421854 1.7218166 1.7634180 1.7661388 1.9104117 1.9305838 1.9836590 1.9889729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34137 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252548 -3.2446539 -3.2446497 -3.2397189 -3.2397133 -3.2142379 -3.2142265 -1.9876348 -1.9874638 -1.9838591 -1.9836805 -1.9834820 -1.9834038 -1.9814907 -1.9814262 -1.9779206 -1.9777855 -1.9777390 -1.9776082 -1.9773217 -1.9771229 -1.9767971 -1.9765748 -1.9747675 -1.9745769 -1.9731202 -1.9729867 -0.3919707 -0.2997817 -0.1657923 -0.1650650 0.1687151 0.1868093 0.3248653 0.4422530 0.4569804 0.4902194 0.5217939 0.5413226 0.5419078 0.5560214 0.5692761 0.5938779 0.6078169 0.6118203 0.7921572 0.8541383 0.8728620 0.9166488 0.9514500 0.9899130 1.0362530 1.0742357 1.1488147 1.1589656 1.2501964 1.2706481 1.3297768 1.3425029 1.4649590 1.5472857 1.6058768 1.6307015 1.6398517 1.6428633 1.7222558 1.7631639 1.7669116 1.9106818 1.9300763 1.9847157 1.9884238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34237 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252548 -3.2446539 -3.2446498 -3.2397189 -3.2397134 -3.2142379 -3.2142265 -1.9876342 -1.9874641 -1.9838585 -1.9836812 -1.9834821 -1.9834039 -1.9814902 -1.9814266 -1.9779203 -1.9777857 -1.9777387 -1.9776088 -1.9773217 -1.9771239 -1.9767962 -1.9765750 -1.9747668 -1.9745775 -1.9731194 -1.9729874 -0.3917434 -0.3000916 -0.1657710 -0.1650774 0.1685576 0.1865240 0.3255781 0.4423411 0.4570618 0.4901569 0.5219048 0.5413114 0.5418932 0.5562008 0.5690986 0.5938023 0.6078189 0.6118021 0.7925223 0.8540311 0.8732098 0.9164942 0.9510968 0.9897499 1.0361372 1.0740997 1.1485167 1.1593561 1.2494358 1.2706920 1.3291668 1.3420972 1.4651468 1.5470706 1.6058208 1.6314073 1.6395396 1.6435414 1.7226968 1.7629092 1.7676857 1.9109201 1.9295909 1.9857817 1.9878640 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34337 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252548 -3.2446539 -3.2446498 -3.2397188 -3.2397134 -3.2142379 -3.2142266 -1.9876337 -1.9874644 -1.9838579 -1.9836819 -1.9834823 -1.9834039 -1.9814897 -1.9814269 -1.9779199 -1.9777859 -1.9777384 -1.9776094 -1.9773216 -1.9771248 -1.9767953 -1.9765752 -1.9747661 -1.9745781 -1.9731187 -1.9729881 -0.3915155 -0.3004018 -0.1657498 -0.1650893 0.1684011 0.1862400 0.3262913 0.4424291 0.4571417 0.4900907 0.5220160 0.5413002 0.5418788 0.5563801 0.5689200 0.5937266 0.6078209 0.6117839 0.7928890 0.8539278 0.8735583 0.9163388 0.9507415 0.9895823 1.0360261 1.0739633 1.1482226 1.1597477 1.2486702 1.2707436 1.3285545 1.3416952 1.4653355 1.5468538 1.6057653 1.6321119 1.6392288 1.6442208 1.7231403 1.7626541 1.7684615 1.9111234 1.9291330 1.9868565 1.9872952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34438 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252548 -3.2446539 -3.2446498 -3.2397188 -3.2397134 -3.2142378 -3.2142266 -1.9876331 -1.9874646 -1.9838573 -1.9836826 -1.9834824 -1.9834039 -1.9814891 -1.9814273 -1.9779195 -1.9777861 -1.9777380 -1.9776100 -1.9773216 -1.9771257 -1.9767944 -1.9765755 -1.9747654 -1.9745787 -1.9731180 -1.9729888 -0.3912870 -0.3007124 -0.1657287 -0.1651008 0.1682457 0.1859574 0.3270048 0.4425171 0.4572202 0.4900210 0.5221275 0.5412890 0.5418643 0.5565595 0.5687405 0.5936508 0.6078230 0.6117657 0.7932573 0.8538283 0.8739075 0.9161825 0.9503839 0.9894102 1.0359195 1.0738265 1.1479326 1.1601404 1.2479005 1.2708021 1.3279401 1.3412966 1.4655251 1.5466353 1.6057102 1.6328154 1.6389193 1.6449014 1.7235861 1.7623986 1.7692392 1.9112876 1.9287073 1.9867175 1.9879392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34538 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252549 -3.2446539 -3.2446498 -3.2397188 -3.2397134 -3.2142378 -3.2142266 -1.9876326 -1.9874649 -1.9838567 -1.9836833 -1.9834825 -1.9834040 -1.9814886 -1.9814277 -1.9779191 -1.9777863 -1.9777377 -1.9776105 -1.9773215 -1.9771266 -1.9767935 -1.9765757 -1.9747648 -1.9745793 -1.9731172 -1.9729895 -0.3910579 -0.3010233 -0.1657078 -0.1651118 0.1680914 0.1856761 0.3277185 0.4426050 0.4572973 0.4899476 0.5222391 0.5412780 0.5418499 0.5567388 0.5685600 0.5935749 0.6078251 0.6117475 0.7936272 0.8537325 0.8742573 0.9160253 0.9500242 0.9892337 1.0358175 1.0736894 1.1476466 1.1605342 1.2471274 1.2708669 1.3273237 1.3409013 1.4657155 1.5464151 1.6056557 1.6335176 1.6386113 1.6455832 1.7240342 1.7621427 1.7700186 1.9114083 1.9283189 1.9861311 1.9890293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34639 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252598 -5.7252549 -3.2446539 -3.2446498 -3.2397188 -3.2397135 -3.2142378 -3.2142267 -1.9876320 -1.9874652 -1.9838561 -1.9836840 -1.9834827 -1.9834040 -1.9814881 -1.9814280 -1.9779187 -1.9777865 -1.9777373 -1.9776111 -1.9773214 -1.9771276 -1.9767926 -1.9765759 -1.9747641 -1.9745799 -1.9731165 -1.9729902 -0.3908283 -0.3013345 -0.1656869 -0.1651224 0.1679383 0.1853963 0.3284325 0.4426928 0.4573729 0.4898707 0.5223510 0.5412670 0.5418356 0.5569180 0.5683785 0.5934988 0.6078274 0.6117293 0.7939987 0.8536405 0.8746078 0.9158673 0.9496623 0.9890527 1.0357200 1.0735520 1.1473647 1.1609291 1.2463515 1.2709373 1.3267053 1.3405093 1.4659068 1.5461932 1.6056016 1.6342186 1.6383046 1.6462663 1.7244847 1.7618865 1.7707997 1.9114815 1.9279724 1.9855361 1.9901263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34739 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252549 -3.2446539 -3.2446498 -3.2397187 -3.2397135 -3.2142377 -3.2142267 -1.9876315 -1.9874654 -1.9838554 -1.9836847 -1.9834828 -1.9834040 -1.9814875 -1.9814284 -1.9779184 -1.9777867 -1.9777370 -1.9776117 -1.9773213 -1.9771285 -1.9767917 -1.9765762 -1.9747634 -1.9745805 -1.9731157 -1.9729909 -0.3905980 -0.3016461 -0.1656663 -0.1651326 0.1677862 0.1851177 0.3291468 0.4427806 0.4574471 0.4897901 0.5224632 0.5412560 0.5418213 0.5570972 0.5681961 0.5934227 0.6078298 0.6117111 0.7943717 0.8535522 0.8749589 0.9157085 0.9492983 0.9888672 1.0356270 1.0734143 1.1470868 1.1613251 1.2455733 1.2710129 1.3260852 1.3401204 1.4660990 1.5459697 1.6055480 1.6349183 1.6379993 1.6469506 1.7249376 1.7616299 1.7715826 1.9115032 1.9276723 1.9849329 1.9912296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34839 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252549 -3.2446538 -3.2446498 -3.2397187 -3.2397135 -3.2142377 -3.2142267 -1.9876309 -1.9874657 -1.9838548 -1.9836854 -1.9834829 -1.9834041 -1.9814870 -1.9814288 -1.9779180 -1.9777869 -1.9777367 -1.9776123 -1.9773213 -1.9771294 -1.9767908 -1.9765764 -1.9747627 -1.9745812 -1.9731150 -1.9729916 -0.3903672 -0.3019580 -0.1656457 -0.1651424 0.1676353 0.1848406 0.3298613 0.4428683 0.4575199 0.4897058 0.5225755 0.5412451 0.5418071 0.5572763 0.5680128 0.5933464 0.6078322 0.6116929 0.7947463 0.8534677 0.8753107 0.9155489 0.9489322 0.9886774 1.0355385 1.0732762 1.1468129 1.1617222 1.2447933 1.2710931 1.3254634 1.3397345 1.4662920 1.5457446 1.6054949 1.6356167 1.6376954 1.6476361 1.7253927 1.7613729 1.7723672 1.9114701 1.9274226 1.9843214 1.9923389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.34940 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252549 -3.2446538 -3.2446498 -3.2397187 -3.2397135 -3.2142377 -3.2142268 -1.9876304 -1.9874660 -1.9838542 -1.9836861 -1.9834831 -1.9834041 -1.9814865 -1.9814291 -1.9779176 -1.9777871 -1.9777363 -1.9776129 -1.9773212 -1.9771303 -1.9767899 -1.9765766 -1.9747620 -1.9745818 -1.9731142 -1.9729923 -0.3901358 -0.3022702 -0.1656253 -0.1651518 0.1674855 0.1845648 0.3305760 0.4429559 0.4575913 0.4896180 0.5226881 0.5412343 0.5417930 0.5574553 0.5678286 0.5932700 0.6078348 0.6116747 0.7951225 0.8533869 0.8756631 0.9153884 0.9485639 0.9884831 1.0354545 1.0731378 1.1465431 1.1621204 1.2440119 1.2711776 1.3248401 1.3393516 1.4664858 1.5455179 1.6054423 1.6363137 1.6373929 1.6483228 1.7258502 1.7611156 1.7731535 1.9113796 1.9272260 1.9837020 1.9934536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35040 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252549 -3.2446538 -3.2446498 -3.2397187 -3.2397136 -3.2142376 -3.2142268 -1.9876298 -1.9874663 -1.9838536 -1.9836868 -1.9834832 -1.9834041 -1.9814859 -1.9814295 -1.9779172 -1.9777873 -1.9777359 -1.9776135 -1.9773211 -1.9771312 -1.9767890 -1.9765769 -1.9747614 -1.9745824 -1.9731134 -1.9729930 -0.3899039 -0.3025828 -0.1656051 -0.1651608 0.1673369 0.1842904 0.3312910 0.4430435 0.4576613 0.4895265 0.5228009 0.5412235 0.5417788 0.5576342 0.5676436 0.5931935 0.6078374 0.6116565 0.7955003 0.8533099 0.8760161 0.9152271 0.9481934 0.9882845 1.0353750 1.0729991 1.1462774 1.1625197 1.2432295 1.2712659 1.3242153 1.3389715 1.4666805 1.5452897 1.6053902 1.6370093 1.6370917 1.6490107 1.7263100 1.7608579 1.7739415 1.9112303 1.9270845 1.9830747 1.9945734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35141 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252549 -3.2446538 -3.2446498 -3.2397186 -3.2397136 -3.2142376 -3.2142268 -1.9876293 -1.9874665 -1.9838530 -1.9836875 -1.9834833 -1.9834041 -1.9814854 -1.9814298 -1.9779168 -1.9777875 -1.9777356 -1.9776141 -1.9773210 -1.9771321 -1.9767881 -1.9765771 -1.9747607 -1.9745830 -1.9731127 -1.9729937 -0.3896713 -0.3028956 -0.1655850 -0.1651694 0.1671893 0.1840174 0.3320061 0.4431309 0.4577299 0.4894314 0.5229139 0.5412128 0.5417648 0.5578130 0.5674577 0.5931169 0.6078401 0.6116382 0.7958796 0.8532365 0.8763698 0.9150649 0.9478209 0.9880816 1.0352999 1.0728600 1.1460159 1.1629201 1.2424464 1.2713579 1.3235891 1.3385941 1.4668760 1.5450599 1.6053387 1.6367920 1.6377034 1.6496998 1.7267720 1.7605998 1.7747312 1.9110222 1.9269985 1.9824397 1.9956981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35241 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252550 -3.2446538 -3.2446499 -3.2397186 -3.2397136 -3.2142376 -3.2142268 -1.9876287 -1.9874668 -1.9838523 -1.9836882 -1.9834835 -1.9834042 -1.9814849 -1.9814302 -1.9779164 -1.9777877 -1.9777352 -1.9776147 -1.9773209 -1.9771330 -1.9767872 -1.9765774 -1.9747600 -1.9745836 -1.9731119 -1.9729944 -0.3894382 -0.3032087 -0.1655650 -0.1651776 0.1670430 0.1837458 0.3327215 0.4432183 0.4577972 0.4893327 0.5230271 0.5412021 0.5417508 0.5579916 0.5672709 0.5930401 0.6078430 0.6116200 0.7962605 0.8531668 0.8767241 0.9149019 0.9474462 0.9878743 1.0352292 1.0727206 1.1457584 1.1633216 1.2416629 1.2714531 1.3229617 1.3382193 1.4670724 1.5448286 1.6052878 1.6364936 1.6383961 1.6503901 1.7272363 1.7603413 1.7755225 1.9107563 1.9269673 1.9817973 1.9968271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35341 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252597 -5.7252550 -3.2446538 -3.2446499 -3.2397186 -3.2397137 -3.2142375 -3.2142269 -1.9876282 -1.9874671 -1.9838517 -1.9836889 -1.9834836 -1.9834042 -1.9814843 -1.9814306 -1.9779161 -1.9777879 -1.9777349 -1.9776153 -1.9773209 -1.9771339 -1.9767863 -1.9765776 -1.9747593 -1.9745842 -1.9731112 -1.9729951 -0.3892045 -0.3035221 -0.1655452 -0.1651855 0.1668977 0.1834755 0.3334370 0.4433056 0.4578630 0.4892304 0.5231405 0.5411915 0.5417368 0.5581701 0.5670833 0.5929633 0.6078459 0.6116018 0.7966429 0.8531008 0.8770791 0.9147381 0.9470695 0.9876628 1.0351629 1.0725809 1.1455050 1.1637241 1.2408793 1.2715514 1.3223331 1.3378470 1.4672696 1.5445958 1.6052374 1.6361966 1.6390873 1.6510815 1.7277028 1.7600824 1.7763155 1.9104349 1.9269889 1.9811475 1.9979604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 853.837 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35442 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446538 -3.2446499 -3.2397185 -3.2397137 -3.2142375 -3.2142269 -1.9876276 -1.9874673 -1.9838511 -1.9836896 -1.9834837 -1.9834042 -1.9814838 -1.9814309 -1.9779157 -1.9777881 -1.9777345 -1.9776159 -1.9773208 -1.9771348 -1.9767854 -1.9765779 -1.9747586 -1.9745848 -1.9731104 -1.9729958 -0.3889703 -0.3038358 -0.1655255 -0.1651929 0.1667536 0.1832066 0.3341527 0.4433929 0.4579275 0.4891244 0.5232541 0.5411810 0.5417230 0.5583484 0.5668950 0.5928863 0.6078489 0.6115836 0.7970269 0.8530385 0.8774347 0.9145734 0.9466907 0.9874471 1.0351009 1.0724408 1.1452558 1.1641278 1.2400958 1.2716526 1.3217034 1.3374773 1.4674677 1.5443615 1.6051876 1.6359009 1.6397770 1.6517742 1.7281715 1.7598232 1.7771101 1.9100611 1.9270606 1.9804905 1.9990975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35542 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446538 -3.2446499 -3.2397185 -3.2397137 -3.2142375 -3.2142269 -1.9876271 -1.9874676 -1.9838504 -1.9836903 -1.9834838 -1.9834042 -1.9814833 -1.9814313 -1.9779153 -1.9777884 -1.9777341 -1.9776165 -1.9773207 -1.9771357 -1.9767845 -1.9765781 -1.9747580 -1.9745854 -1.9731097 -1.9729965 -0.3887355 -0.3041497 -0.1655060 -0.1652000 0.1666106 0.1829392 0.3348686 0.4434800 0.4579906 0.4890148 0.5233679 0.5411705 0.5417091 0.5585265 0.5667059 0.5928092 0.6078520 0.6115654 0.7974124 0.8529798 0.8777909 0.9144079 0.9463098 0.9872271 1.0350432 1.0723004 1.1450107 1.1645326 1.2393126 1.2717564 1.3210727 1.3371099 1.4676665 1.5441257 1.6051384 1.6356067 1.6404651 1.6524679 1.7286424 1.7595636 1.7779064 1.9096387 1.9271788 1.9798265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35643 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446537 -3.2446499 -3.2397185 -3.2397137 -3.2142374 -3.2142270 -1.9876265 -1.9874679 -1.9838498 -1.9836910 -1.9834840 -1.9834043 -1.9814827 -1.9814317 -1.9779149 -1.9777886 -1.9777337 -1.9776171 -1.9773206 -1.9771366 -1.9767836 -1.9765784 -1.9747573 -1.9745860 -1.9731089 -1.9729972 -0.3885001 -0.3044640 -0.1654866 -0.1652067 0.1664688 0.1826731 0.3355847 0.4435670 0.4580524 0.4889016 0.5234819 0.5411601 0.5416954 0.5587044 0.5665160 0.5927319 0.6078551 0.6115472 0.7977994 0.8529248 0.8781478 0.9142416 0.9459268 0.9870030 1.0349897 1.0721598 1.1447697 1.1649384 1.2385299 1.2718627 1.3204411 1.3367448 1.4678662 1.5438886 1.6050897 1.6353138 1.6411516 1.6531629 1.7291155 1.7593036 1.7787043 1.9091720 1.9273396 1.9791557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35743 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446537 -3.2446499 -3.2397185 -3.2397138 -3.2142374 -3.2142270 -1.9876260 -1.9874682 -1.9838492 -1.9836918 -1.9834841 -1.9834043 -1.9814822 -1.9814320 -1.9779145 -1.9777888 -1.9777334 -1.9776177 -1.9773205 -1.9771375 -1.9767827 -1.9765787 -1.9747566 -1.9745866 -1.9731082 -1.9729979 -0.3882641 -0.3047785 -0.1654674 -0.1652130 0.1663282 0.1824084 0.3363009 0.4436539 0.4581128 0.4887847 0.5235960 0.5411497 0.5416816 0.5588821 0.5663255 0.5926546 0.6078584 0.6115289 0.7981880 0.8528734 0.8785053 0.9140745 0.9455418 0.9867748 1.0349405 1.0720187 1.1445329 1.1653454 1.2377479 1.2719713 1.3198087 1.3363820 1.4680668 1.5436500 1.6050417 1.6350223 1.6418364 1.6538590 1.7295908 1.7590432 1.7795038 1.9086652 1.9275388 1.9784781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35843 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446537 -3.2446499 -3.2397184 -3.2397138 -3.2142374 -3.2142270 -1.9876254 -1.9874685 -1.9838485 -1.9836925 -1.9834842 -1.9834043 -1.9814817 -1.9814324 -1.9779141 -1.9777890 -1.9777330 -1.9776183 -1.9773204 -1.9771384 -1.9767818 -1.9765789 -1.9747559 -1.9745872 -1.9731074 -1.9729986 -0.3880276 -0.3050932 -0.1654483 -0.1652190 0.1661887 0.1821451 0.3370172 0.4437407 0.4581719 0.4886643 0.5237103 0.5411394 0.5416680 0.5590596 0.5661342 0.5925771 0.6078618 0.6115107 0.7985781 0.8528256 0.8788634 0.9139065 0.9451547 0.9865425 1.0348955 1.0718774 1.1443003 1.1657534 1.2369667 1.2720820 1.3191755 1.3360214 1.4682681 1.5434101 1.6049942 1.6347322 1.6425196 1.6545562 1.7300681 1.7587824 1.7803050 1.9081226 1.9277726 1.9777940 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.35944 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252596 -5.7252550 -3.2446537 -3.2446499 -3.2397184 -3.2397138 -3.2142373 -3.2142271 -1.9876249 -1.9874687 -1.9838479 -1.9836932 -1.9834843 -1.9834043 -1.9814811 -1.9814327 -1.9779137 -1.9777892 -1.9777326 -1.9776189 -1.9773203 -1.9771393 -1.9767809 -1.9765792 -1.9747552 -1.9745878 -1.9731066 -1.9729993 -0.3877905 -0.3054082 -0.1654293 -0.1652246 0.1660504 0.1818831 0.3377337 0.4438274 0.4582296 0.4885402 0.5238248 0.5411292 0.5416544 0.5592368 0.5659423 0.5924995 0.6078652 0.6114925 0.7989697 0.8527814 0.8792221 0.9137378 0.9447657 0.9863061 1.0348546 1.0717357 1.1440718 1.1661625 1.2361864 1.2721948 1.3185416 1.3356628 1.4684703 1.5431687 1.6049474 1.6344435 1.6432010 1.6552546 1.7305476 1.7585213 1.7811077 1.9075481 1.9280370 1.9771035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36044 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446537 -3.2446499 -3.2397184 -3.2397138 -3.2142373 -3.2142271 -1.9876243 -1.9874690 -1.9838472 -1.9836939 -1.9834845 -1.9834043 -1.9814806 -1.9814331 -1.9779133 -1.9777895 -1.9777322 -1.9776195 -1.9773202 -1.9771402 -1.9767800 -1.9765795 -1.9747546 -1.9745884 -1.9731059 -1.9730000 -0.3875528 -0.3057235 -0.1654106 -0.1652299 0.1659133 0.1816226 0.3384502 0.4439140 0.4582860 0.4884124 0.5239395 0.5411190 0.5416409 0.5594138 0.5657497 0.5924217 0.6078688 0.6114743 0.7993628 0.8527408 0.8795814 0.9135682 0.9443746 0.9860658 1.0348178 1.0715938 1.1438475 1.1665727 1.2354072 1.2723096 1.3179070 1.3353064 1.4686733 1.5429261 1.6049012 1.6341561 1.6438808 1.6559541 1.7310291 1.7582597 1.7819120 1.9069456 1.9283287 1.9764067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36145 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446537 -3.2446499 -3.2397183 -3.2397139 -3.2142373 -3.2142271 -1.9876238 -1.9874693 -1.9838466 -1.9836946 -1.9834846 -1.9834044 -1.9814801 -1.9814335 -1.9779130 -1.9777897 -1.9777318 -1.9776201 -1.9773201 -1.9771411 -1.9767791 -1.9765797 -1.9747539 -1.9745890 -1.9731051 -1.9730007 -0.3873146 -0.3060389 -0.1653919 -0.1652348 0.1657773 0.1813635 0.3391669 0.4440005 0.4583411 0.4882811 0.5240543 0.5411089 0.5416274 0.5595904 0.5655566 0.5923439 0.6078724 0.6114561 0.7997574 0.8527037 0.8799414 0.9133978 0.9439815 0.9858216 1.0347850 1.0714515 1.1436274 1.1669840 1.2346293 1.2724262 1.3172719 1.3349519 1.4688771 1.5426821 1.6048557 1.6338702 1.6445587 1.6566547 1.7315127 1.7579978 1.7827178 1.9063183 1.9286445 1.9757038 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36245 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446537 -3.2446499 -3.2397183 -3.2397139 -3.2142372 -3.2142272 -1.9876232 -1.9874696 -1.9838459 -1.9836953 -1.9834847 -1.9834044 -1.9814795 -1.9814338 -1.9779126 -1.9777899 -1.9777314 -1.9776207 -1.9773200 -1.9771419 -1.9767782 -1.9765800 -1.9747532 -1.9745896 -1.9731044 -1.9730014 -0.3870758 -0.3063547 -0.1653734 -0.1652394 0.1656425 0.1811058 0.3398837 0.4440868 0.4583949 0.4881461 0.5241693 0.5410989 0.5416140 0.5597668 0.5653628 0.5922659 0.6078761 0.6114379 0.8001535 0.8526701 0.8803019 0.9132265 0.9435864 0.9855735 1.0347563 1.0713089 1.1434115 1.1673964 1.2338526 1.2725445 1.3166362 1.3345993 1.4690817 1.5424368 1.6048108 1.6335856 1.6452349 1.6573565 1.7319983 1.7577355 1.7835252 1.9056693 1.9289814 1.9749949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36345 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446536 -3.2446500 -3.2397183 -3.2397139 -3.2142372 -3.2142272 -1.9876227 -1.9874698 -1.9838453 -1.9836960 -1.9834848 -1.9834044 -1.9814790 -1.9814342 -1.9779122 -1.9777902 -1.9777310 -1.9776213 -1.9773199 -1.9771428 -1.9767773 -1.9765803 -1.9747525 -1.9745902 -1.9731036 -1.9730021 -0.3868364 -0.3066706 -0.1653551 -0.1652436 0.1655089 0.1808495 0.3406005 0.4441730 0.4584474 0.4880074 0.5242844 0.5410889 0.5416006 0.5599428 0.5651686 0.5921877 0.6078799 0.6114197 0.8005511 0.8526401 0.8806631 0.9130545 0.9431893 0.9853215 1.0347314 1.0711660 1.1431999 1.1678098 1.2330774 1.2726644 1.3160001 1.3342487 1.4692872 1.5421903 1.6047666 1.6333024 1.6459092 1.6580593 1.7324859 1.7574727 1.7843342 1.9050012 1.9293370 1.9742801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36446 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446536 -3.2446500 -3.2397183 -3.2397140 -3.2142372 -3.2142272 -1.9876221 -1.9874701 -1.9838446 -1.9836967 -1.9834849 -1.9834044 -1.9814785 -1.9814346 -1.9779118 -1.9777904 -1.9777306 -1.9776219 -1.9773197 -1.9771437 -1.9767764 -1.9765806 -1.9747518 -1.9745908 -1.9731028 -1.9730027 -0.3865965 -0.3069868 -0.1653369 -0.1652475 0.1653764 0.1805946 0.3413174 0.4442591 0.4584986 0.4878652 0.5243996 0.5410790 0.5415873 0.5601185 0.5649738 0.5921095 0.6078838 0.6114016 0.8009502 0.8526135 0.8810249 0.9128817 0.9427903 0.9850658 1.0347105 1.0710227 1.1429924 1.1682244 1.2323037 1.2727860 1.3153636 1.3338999 1.4694934 1.5419425 1.6047230 1.6330206 1.6465817 1.6587632 1.7329754 1.7572096 1.7851447 1.9043165 1.9297092 1.9735597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8000.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36546 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446536 -3.2446500 -3.2397182 -3.2397140 -3.2142371 -3.2142272 -1.9876215 -1.9874704 -1.9838440 -1.9836974 -1.9834851 -1.9834044 -1.9814779 -1.9814349 -1.9779114 -1.9777906 -1.9777302 -1.9776225 -1.9773196 -1.9771445 -1.9767755 -1.9765809 -1.9747512 -1.9745914 -1.9731021 -1.9730034 -0.3863560 -0.3073031 -0.1653189 -0.1652511 0.1652452 0.1803411 0.3420344 0.4443451 0.4585485 0.4877193 0.5245150 0.5410692 0.5415741 0.5602938 0.5647785 0.5920311 0.6078878 0.6113834 0.8013507 0.8525905 0.8813873 0.9127080 0.9423894 0.9848063 1.0346935 1.0708792 1.1427891 1.1686400 1.2315315 1.2729090 1.3147267 1.3335529 1.4697005 1.5416935 1.6046801 1.6327401 1.6472523 1.6594682 1.7334669 1.7569461 1.7859567 1.9036172 1.9300959 1.9728338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36647 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252595 -5.7252551 -3.2446536 -3.2446500 -3.2397182 -3.2397140 -3.2142371 -3.2142273 -1.9876210 -1.9874707 -1.9838433 -1.9836981 -1.9834852 -1.9834044 -1.9814774 -1.9814353 -1.9779110 -1.9777908 -1.9777298 -1.9776231 -1.9773195 -1.9771454 -1.9767746 -1.9765811 -1.9747505 -1.9745920 -1.9731013 -1.9730041 -0.3861150 -0.3076197 -0.1653010 -0.1652544 0.1651151 0.1800890 0.3427515 0.4444309 0.4585971 0.4875697 0.5246306 0.5410594 0.5415609 0.5604687 0.5645829 0.5919526 0.6078919 0.6113652 0.8017527 0.8525709 0.8817503 0.9125336 0.9419865 0.9845431 1.0346802 1.0707354 1.1425901 1.1690567 1.2307611 1.2730335 1.3140895 1.3332076 1.4699083 1.5414432 1.6046379 1.6324611 1.6479209 1.6601743 1.7339603 1.7566821 1.7867702 1.9029052 1.9304956 1.9721024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36747 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446536 -3.2446500 -3.2397182 -3.2397140 -3.2142371 -3.2142273 -1.9876204 -1.9874710 -1.9838427 -1.9836989 -1.9834853 -1.9834044 -1.9814768 -1.9814357 -1.9779106 -1.9777911 -1.9777294 -1.9776237 -1.9773194 -1.9771463 -1.9767737 -1.9765814 -1.9747498 -1.9745926 -1.9731005 -1.9730048 -0.3858734 -0.3079365 -0.1652833 -0.1652573 0.1649863 0.1798383 0.3434685 0.4445166 0.4586445 0.4874165 0.5247463 0.5410497 0.5415478 0.5606431 0.5643868 0.5918739 0.6078961 0.6113470 0.8021562 0.8525547 0.8821138 0.9123583 0.9415817 0.9842764 1.0346707 1.0705912 1.1423953 1.1694745 1.2299923 1.2731593 1.3134520 1.3328640 1.4701169 1.5411918 1.6045964 1.6321834 1.6485877 1.6608815 1.7344554 1.7564178 1.7875852 1.9021819 1.9309068 1.9713657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36847 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446536 -3.2446500 -3.2397181 -3.2397141 -3.2142370 -3.2142273 -1.9876199 -1.9874712 -1.9838420 -1.9836996 -1.9834854 -1.9834045 -1.9814763 -1.9814360 -1.9779102 -1.9777913 -1.9777290 -1.9776243 -1.9773193 -1.9771471 -1.9767728 -1.9765817 -1.9747491 -1.9745932 -1.9730998 -1.9730055 -0.3856312 -0.3082535 -0.1652658 -0.1652600 0.1648586 0.1795890 0.3441856 0.4446021 0.4586906 0.4872597 0.5248621 0.5410401 0.5415348 0.5608170 0.5641906 0.5917951 0.6079003 0.6113289 0.8025611 0.8525419 0.8824780 0.9121823 0.9411751 0.9840060 1.0346649 1.0704468 1.1422047 1.1698934 1.2292254 1.2732865 1.3128143 1.3325221 1.4703264 1.5409391 1.6045556 1.6319071 1.6492524 1.6615897 1.7349525 1.7561530 1.7884018 1.9014489 1.9313283 1.9706238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.36948 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446536 -3.2446500 -3.2397181 -3.2397141 -3.2142370 -3.2142274 -1.9876193 -1.9874715 -1.9838414 -1.9837003 -1.9834855 -1.9834045 -1.9814758 -1.9814364 -1.9779098 -1.9777916 -1.9777286 -1.9776249 -1.9773191 -1.9771480 -1.9767719 -1.9765820 -1.9747485 -1.9745938 -1.9730990 -1.9730062 -0.3853885 -0.3085707 -0.1652623 -0.1652484 0.1647322 0.1793412 0.3449027 0.4446874 0.4587355 0.4870993 0.5249780 0.5410305 0.5415218 0.5609903 0.5639941 0.5917161 0.6079047 0.6113107 0.8029675 0.8525326 0.8828428 0.9120055 0.9407665 0.9837321 1.0346627 1.0703020 1.1420184 1.1703133 1.2284603 1.2734150 1.3121765 1.3321818 1.4705366 1.5406854 1.6045155 1.6316322 1.6499151 1.6622990 1.7354512 1.7558879 1.7892198 1.9007074 1.9317589 1.9698769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37048 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446535 -3.2446500 -3.2397181 -3.2397141 -3.2142370 -3.2142274 -1.9876188 -1.9874718 -1.9838407 -1.9837010 -1.9834856 -1.9834045 -1.9814752 -1.9814368 -1.9779094 -1.9777918 -1.9777282 -1.9776255 -1.9773190 -1.9771488 -1.9767710 -1.9765823 -1.9747478 -1.9745944 -1.9730982 -1.9730069 -0.3851453 -0.3088881 -0.1652643 -0.1652312 0.1646069 0.1790947 0.3456199 0.4447726 0.4587791 0.4869352 0.5250941 0.5410210 0.5415089 0.5611628 0.5637976 0.5916371 0.6079091 0.6112925 0.8033752 0.8525266 0.8832082 0.9118279 0.9403561 0.9834548 1.0346641 1.0701570 1.1418363 1.1707343 1.2276971 1.2735447 1.3115385 1.3318432 1.4707476 1.5404305 1.6044761 1.6313587 1.6505758 1.6630093 1.7359518 1.7556223 1.7900393 1.8999584 1.9321977 1.9691251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37149 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446535 -3.2446500 -3.2397181 -3.2397142 -3.2142369 -3.2142274 -1.9876182 -1.9874721 -1.9838400 -1.9837017 -1.9834857 -1.9834045 -1.9814747 -1.9814371 -1.9779090 -1.9777920 -1.9777278 -1.9776261 -1.9773189 -1.9771497 -1.9767701 -1.9765826 -1.9747471 -1.9745950 -1.9730975 -1.9730076 -0.3849015 -0.3092056 -0.1652660 -0.1652141 0.1644829 0.1788497 0.3463370 0.4448577 0.4588214 0.4867674 0.5252102 0.5410116 0.5414960 0.5613343 0.5636013 0.5915578 0.6079136 0.6112744 0.8037844 0.8525239 0.8835741 0.9116495 0.9399439 0.9831741 1.0346690 1.0700116 1.1416585 1.1711564 1.2269360 1.2736756 1.3109004 1.3315060 1.4709595 1.5401745 1.6044375 1.6310866 1.6512345 1.6637207 1.7364540 1.7553563 1.7908602 1.8992029 1.9326439 1.9683686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37249 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446535 -3.2446492 -3.2397178 -3.2397140 -3.2142361 -3.2142274 -1.9876142 -1.9874707 -1.9838324 -1.9836893 -1.9834760 -1.9833962 -1.9814735 -1.9814364 -1.9778856 -1.9777866 -1.9777150 -1.9776113 -1.9773153 -1.9771427 -1.9767522 -1.9765473 -1.9747411 -1.9745955 -1.9730844 -1.9730046 -0.3846570 -0.3095233 -0.1652674 -0.1651972 0.1643601 0.1786061 0.3470544 0.4449431 0.4588635 0.4865960 0.5253272 0.5410044 0.5414846 0.5615072 0.5634076 0.5914838 0.6079183 0.6112673 0.8041951 0.8525252 0.8839419 0.9114722 0.9395307 0.9828902 1.0346774 1.0698659 1.1414850 1.1715801 1.2261768 1.2738077 1.3102624 1.3311706 1.4711724 1.5399184 1.6044041 1.6308163 1.6518917 1.6644362 1.7369642 1.7550900 1.7916845 1.8984427 1.9330969 1.9676095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37349 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252594 -5.7252552 -3.2446535 -3.2446492 -3.2397177 -3.2397140 -3.2142360 -3.2142274 -1.9876136 -1.9874710 -1.9838317 -1.9836901 -1.9834761 -1.9833962 -1.9814730 -1.9814368 -1.9778852 -1.9777869 -1.9777145 -1.9776119 -1.9773152 -1.9771436 -1.9767514 -1.9765476 -1.9747405 -1.9745961 -1.9730836 -1.9730053 -0.3844121 -0.3098412 -0.1652686 -0.1651804 0.1642385 0.1783640 0.3477715 0.4450278 0.4589034 0.4864210 0.5254436 0.5409951 0.5414719 0.5616753 0.5632133 0.5914043 0.6079230 0.6112492 0.8046071 0.8525291 0.8843090 0.9112922 0.9391149 0.9826029 1.0346892 1.0697200 1.1413157 1.1720043 1.2254197 1.2739409 1.3096242 1.3308365 1.4713858 1.5396602 1.6043669 1.6305469 1.6525461 1.6651496 1.7374696 1.7548232 1.7925084 1.8976767 1.9335558 1.9668437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3811.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37450 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252552 -3.2446535 -3.2446492 -3.2397177 -3.2397140 -3.2142360 -3.2142274 -1.9876131 -1.9874713 -1.9838310 -1.9836908 -1.9834762 -1.9833962 -1.9814724 -1.9814371 -1.9778848 -1.9777872 -1.9777141 -1.9776125 -1.9773150 -1.9771444 -1.9767505 -1.9765479 -1.9747399 -1.9745967 -1.9730828 -1.9730060 -0.3841667 -0.3101592 -0.1652694 -0.1651638 0.1641181 0.1781232 0.3484885 0.4451123 0.4589421 0.4862423 0.5255601 0.5409859 0.5414592 0.5618398 0.5630219 0.5913246 0.6079278 0.6112310 0.8050205 0.8525363 0.8846767 0.9111115 0.9386973 0.9823123 1.0347044 1.0695737 1.1411506 1.1724296 1.2246648 1.2740752 1.3089861 1.3305038 1.4716000 1.5394009 1.6043305 1.6302789 1.6531984 1.6658640 1.7379766 1.7545559 1.7933337 1.8969066 1.9340202 1.9660735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37550 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252552 -3.2446535 -3.2446493 -3.2397177 -3.2397141 -3.2142360 -3.2142275 -1.9876126 -1.9874716 -1.9838304 -1.9836916 -1.9834763 -1.9833962 -1.9814719 -1.9814375 -1.9778845 -1.9777875 -1.9777136 -1.9776131 -1.9773149 -1.9771453 -1.9767496 -1.9765482 -1.9747392 -1.9745973 -1.9730820 -1.9730067 -0.3839206 -0.3104774 -0.1652700 -0.1651474 0.1639989 0.1778839 0.3492055 0.4451966 0.4589797 0.4860600 0.5256767 0.5409768 0.5414467 0.5619964 0.5628377 0.5912448 0.6079327 0.6112129 0.8054353 0.8525468 0.8850450 0.9109301 0.9382778 0.9820185 1.0347229 1.0694272 1.1409899 1.1728560 1.2239120 1.2742105 1.3083479 1.3301726 1.4718149 1.5391407 1.6042948 1.6300124 1.6538486 1.6665794 1.7384851 1.7542882 1.7941604 1.8961329 1.9344896 1.9652990 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37651 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252552 -3.2446535 -3.2446493 -3.2397176 -3.2397141 -3.2142359 -3.2142275 -1.9876120 -1.9874719 -1.9838297 -1.9836923 -1.9834764 -1.9833962 -1.9814714 -1.9814379 -1.9778841 -1.9777878 -1.9777132 -1.9776138 -1.9773148 -1.9771461 -1.9767487 -1.9765485 -1.9747386 -1.9745979 -1.9730812 -1.9730074 -0.3836741 -0.3107958 -0.1652703 -0.1651312 0.1638810 0.1776460 0.3499224 0.4452807 0.4590160 0.4858741 0.5257934 0.5409677 0.5414341 0.5621307 0.5626751 0.5911648 0.6079376 0.6111948 0.8058515 0.8525605 0.8854139 0.9107479 0.9378567 0.9817217 1.0347446 1.0692804 1.1408333 1.1732835 1.2231614 1.2743468 1.3077098 1.3298428 1.4720306 1.5388794 1.6042599 1.6297472 1.6544965 1.6672958 1.7389951 1.7540201 1.7949885 1.8953561 1.9349635 1.9645203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37751 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252552 -3.2446534 -3.2446493 -3.2397176 -3.2397141 -3.2142359 -3.2142275 -1.9876115 -1.9874722 -1.9838290 -1.9836931 -1.9834765 -1.9833961 -1.9814708 -1.9814382 -1.9778837 -1.9777881 -1.9777128 -1.9776144 -1.9773146 -1.9771470 -1.9767478 -1.9765489 -1.9747380 -1.9745985 -1.9730803 -1.9730081 -0.3834269 -0.3111143 -0.1652703 -0.1651151 0.1637643 0.1774095 0.3506392 0.4453646 0.4590511 0.4856845 0.5259102 0.5409587 0.5414217 0.5621868 0.5625900 0.5910847 0.6079427 0.6111766 0.8062690 0.8525773 0.8857833 0.9105649 0.9374338 0.9814217 1.0347695 1.0691333 1.1406811 1.1737121 1.2224131 1.2744841 1.3070718 1.3295144 1.4722471 1.5386171 1.6042258 1.6294833 1.6551423 1.6680132 1.7395064 1.7537515 1.7958181 1.8945768 1.9354417 1.9637375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37851 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252553 -3.2446534 -3.2446493 -3.2397176 -3.2397141 -3.2142359 -3.2142276 -1.9876110 -1.9874725 -1.9838283 -1.9836938 -1.9834766 -1.9833961 -1.9814703 -1.9814386 -1.9778834 -1.9777884 -1.9777123 -1.9776150 -1.9773145 -1.9771478 -1.9767469 -1.9765492 -1.9747373 -1.9745991 -1.9730795 -1.9730088 -0.3831793 -0.3114329 -0.1652701 -0.1650992 0.1636488 0.1771745 0.3513560 0.4454483 0.4590850 0.4854913 0.5260270 0.5409497 0.5414093 0.5620968 0.5626504 0.5910044 0.6079478 0.6111585 0.8066879 0.8525973 0.8861533 0.9103812 0.9370093 0.9811188 1.0347976 1.0689858 1.1405332 1.1741417 1.2216670 1.2746224 1.3064340 1.3291873 1.4724643 1.5383538 1.6041925 1.6292209 1.6557858 1.6687315 1.7400190 1.7534826 1.7966490 1.8937954 1.9359238 1.9629507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.37952 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252553 -3.2446534 -3.2446493 -3.2397175 -3.2397142 -3.2142358 -3.2142276 -1.9876104 -1.9874728 -1.9838277 -1.9836946 -1.9834767 -1.9833961 -1.9814697 -1.9814389 -1.9778830 -1.9777886 -1.9777118 -1.9776156 -1.9773144 -1.9771487 -1.9767460 -1.9765495 -1.9747367 -1.9745997 -1.9730787 -1.9730095 -0.3829311 -0.3117517 -0.1652696 -0.1650834 0.1635346 0.1769408 0.3520726 0.4455318 0.4591178 0.4852944 0.5261440 0.5409409 0.5413970 0.5619320 0.5627850 0.5909240 0.6079531 0.6111404 0.8071081 0.8526205 0.8865239 0.9101967 0.9365830 0.9808129 1.0348288 1.0688381 1.1403895 1.1745724 1.2209233 1.2747617 1.3057963 1.3288616 1.4726824 1.5380896 1.6041599 1.6289599 1.6564271 1.6694508 1.7405329 1.7532131 1.7974814 1.8930123 1.9364095 1.9621601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38052 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252553 -3.2446534 -3.2446493 -3.2397175 -3.2397142 -3.2142358 -3.2142276 -1.9876099 -1.9874731 -1.9838270 -1.9836953 -1.9834768 -1.9833961 -1.9814692 -1.9814393 -1.9778826 -1.9777889 -1.9777114 -1.9776162 -1.9773142 -1.9771495 -1.9767451 -1.9765499 -1.9747361 -1.9746003 -1.9730779 -1.9730102 -0.3826823 -0.3120706 -0.1652689 -0.1650678 0.1634216 0.1767087 0.3527891 0.4456150 0.4591494 0.4850939 0.5262611 0.5409321 0.5413848 0.5617461 0.5629401 0.5908434 0.6079584 0.6111223 0.8075297 0.8526468 0.8868950 0.9100115 0.9361552 0.9805041 1.0348629 1.0686902 1.1402501 1.1750041 1.2201819 1.2749019 1.3051587 1.3285371 1.4729011 1.5378244 1.6041281 1.6287002 1.6570661 1.6701711 1.7410480 1.7529433 1.7983151 1.8922280 1.9368984 1.9613657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38153 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252553 -3.2446534 -3.2446493 -3.2397175 -3.2397142 -3.2142358 -3.2142276 -1.9876094 -1.9874734 -1.9838263 -1.9836961 -1.9834769 -1.9833961 -1.9814686 -1.9814396 -1.9778823 -1.9777892 -1.9777109 -1.9776169 -1.9773141 -1.9771503 -1.9767443 -1.9765502 -1.9747355 -1.9746009 -1.9730771 -1.9730109 -0.3824330 -0.3123896 -0.1652679 -0.1650524 0.1633098 0.1764779 0.3535055 0.4456980 0.4591799 0.4848898 0.5263782 0.5409234 0.5413726 0.5615528 0.5631019 0.5907627 0.6079638 0.6111043 0.8079526 0.8526761 0.8872668 0.9098256 0.9357256 0.9801925 1.0349001 1.0685419 1.1401150 1.1754369 1.2194428 1.2750430 1.3045214 1.3282140 1.4731207 1.5375583 1.6040972 1.6284419 1.6577028 1.6708923 1.7415642 1.7526729 1.7991502 1.8914427 1.9373905 1.9605676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38253 0.00000 0.00000 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252553 -3.2446534 -3.2446493 -3.2397174 -3.2397142 -3.2142357 -3.2142277 -1.9876088 -1.9874737 -1.9838256 -1.9836968 -1.9834770 -1.9833961 -1.9814681 -1.9814400 -1.9778819 -1.9777895 -1.9777105 -1.9776175 -1.9773140 -1.9771512 -1.9767434 -1.9765505 -1.9747348 -1.9746015 -1.9730762 -1.9730116 -0.3821832 -0.3127088 -0.1652666 -0.1650372 0.1631994 0.1762486 0.3542218 0.4457808 0.4592092 0.4846820 0.5264954 0.5409147 0.5413605 0.5613562 0.5632665 0.5906818 0.6079693 0.6110862 0.8083768 0.8527085 0.8876390 0.9096390 0.9352945 0.9798781 1.0349402 1.0683933 1.1399842 1.1758708 1.2187062 1.2751851 1.3038843 1.3278921 1.4733410 1.5372913 1.6040670 1.6281850 1.6583372 1.6716144 1.7420815 1.7524022 1.7999867 1.8906568 1.9378855 1.9597660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38353 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252593 -5.7252553 -3.2446534 -3.2446494 -3.2397174 -3.2397157 -3.2142359 -3.2142281 -1.9876131 -1.9874813 -1.9838315 -1.9836991 -1.9834776 -1.9834038 -1.9814753 -1.9814455 -1.9778842 -1.9777911 -1.9777156 -1.9776208 -1.9773143 -1.9771525 -1.9767524 -1.9765509 -1.9747363 -1.9746094 -1.9731226 -1.9730191 -0.3819328 -0.3130282 -0.1652651 -0.1650221 0.1630901 0.1760207 0.3549374 0.4458633 0.4592356 0.4844649 0.5266113 0.5409032 0.5413485 0.5611575 0.5634314 0.5905996 0.6079743 0.6110679 0.8087942 0.8527417 0.8880118 0.9094516 0.9348617 0.9795605 1.0349830 1.0682434 1.1398558 1.1763046 1.2179721 1.2753280 1.3032463 1.3275715 1.4735620 1.5370224 1.6040376 1.6279294 1.6589692 1.6723355 1.7425984 1.7521293 1.8008245 1.8898700 1.9383829 1.9589607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38454 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252553 -3.2446534 -3.2446494 -3.2397174 -3.2397157 -3.2142359 -3.2142282 -1.9876125 -1.9874816 -1.9838308 -1.9836998 -1.9834777 -1.9834038 -1.9814748 -1.9814458 -1.9778838 -1.9777914 -1.9777151 -1.9776215 -1.9773142 -1.9771533 -1.9767515 -1.9765512 -1.9747356 -1.9746100 -1.9731219 -1.9730198 -0.3816819 -0.3133475 -0.1652634 -0.1650072 0.1629821 0.1757943 0.3556533 0.4459455 0.4592627 0.4842499 0.5267287 0.5408947 0.5413365 0.5609580 0.5635977 0.5905183 0.6079800 0.6110499 0.8092210 0.8527801 0.8883852 0.9092635 0.9344274 0.9792407 1.0350288 1.0680943 1.1397335 1.1767406 1.2172404 1.2754717 1.3026097 1.3272521 1.4737838 1.5367536 1.6040091 1.6276753 1.6595989 1.6730595 1.7431176 1.7518577 1.8016637 1.8890839 1.9388831 1.9581523 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38554 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446534 -3.2446494 -3.2397174 -3.2397158 -3.2142359 -3.2142282 -1.9876120 -1.9874819 -1.9838302 -1.9837006 -1.9834778 -1.9834038 -1.9814742 -1.9814462 -1.9778835 -1.9777917 -1.9777147 -1.9776221 -1.9773140 -1.9771542 -1.9767506 -1.9765516 -1.9747350 -1.9746106 -1.9731212 -1.9730205 -0.3814305 -0.3136670 -0.1652615 -0.1649924 0.1628753 0.1755693 0.3563691 0.4460275 0.4592886 0.4840313 0.5268461 0.5408863 0.5413246 0.5607577 0.5637643 0.5904370 0.6079857 0.6110318 0.8096490 0.8528214 0.8887591 0.9090747 0.9339916 0.9789183 1.0350773 1.0679449 1.1396156 1.1771776 1.2165112 1.2756163 1.3019734 1.3269339 1.4740064 1.5364840 1.6039814 1.6274225 1.6602263 1.6737843 1.7436376 1.7515855 1.8025042 1.8882980 1.9393856 1.9573406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38655 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446534 -3.2446494 -3.2397173 -3.2397158 -3.2142358 -3.2142282 -1.9876114 -1.9874822 -1.9838295 -1.9837013 -1.9834779 -1.9834038 -1.9814737 -1.9814466 -1.9778831 -1.9777920 -1.9777142 -1.9776227 -1.9773139 -1.9771550 -1.9767497 -1.9765519 -1.9747344 -1.9746112 -1.9731205 -1.9730212 -0.3811785 -0.3139866 -0.1652593 -0.1649779 0.1627699 0.1753458 0.3570847 0.4461092 0.4593134 0.4838090 0.5269636 0.5408779 0.5413128 0.5605570 0.5639308 0.5903554 0.6079916 0.6110138 0.8100784 0.8528656 0.8891336 0.9088853 0.9335543 0.9785934 1.0351285 1.0677952 1.1395020 1.1776158 1.2157845 1.2757618 1.3013374 1.3266170 1.4742297 1.5362135 1.6039546 1.6271712 1.6608512 1.6745101 1.7441583 1.7513129 1.8033460 1.8875126 1.9398904 1.9565258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38755 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446534 -3.2446494 -3.2397173 -3.2397158 -3.2142358 -3.2142283 -1.9876109 -1.9874825 -1.9838289 -1.9837021 -1.9834780 -1.9834038 -1.9814731 -1.9814469 -1.9778828 -1.9777923 -1.9777138 -1.9776234 -1.9773137 -1.9771558 -1.9767488 -1.9765523 -1.9747337 -1.9746118 -1.9731199 -1.9730219 -0.3809259 -0.3143062 -0.1652569 -0.1649635 0.1626657 0.1751237 0.3578001 0.4461907 0.4593371 0.4835832 0.5270812 0.5408696 0.5413011 0.5603560 0.5640971 0.5902737 0.6079975 0.6109958 0.8105090 0.8529127 0.8895086 0.9086951 0.9331155 0.9782659 1.0351824 1.0676453 1.1393926 1.1780550 1.2150604 1.2759081 1.3007017 1.3263012 1.4744537 1.5359423 1.6039286 1.6269212 1.6614738 1.6752367 1.7446798 1.7510399 1.8041892 1.8867280 1.9403974 1.9557079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38855 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446533 -3.2446494 -3.2397173 -3.2397158 -3.2142358 -3.2142283 -1.9876103 -1.9874828 -1.9838282 -1.9837029 -1.9834781 -1.9834038 -1.9814726 -1.9814473 -1.9778824 -1.9777926 -1.9777133 -1.9776240 -1.9773136 -1.9771566 -1.9767479 -1.9765526 -1.9747331 -1.9746124 -1.9731192 -1.9730226 -0.3806729 -0.3146259 -0.1652542 -0.1649493 0.1625628 0.1749030 0.3585153 0.4462718 0.4593597 0.4833537 0.5271988 0.5408614 0.5412894 0.5601548 0.5642633 0.5901919 0.6080035 0.6109778 0.8109408 0.8529627 0.8898842 0.9085043 0.9326753 0.9779360 1.0352389 1.0674951 1.1392876 1.1784952 1.2143388 1.2760552 1.3000663 1.3259865 1.4746785 1.5356702 1.6039035 1.6266726 1.6620939 1.6759642 1.7452018 1.7507663 1.8050337 1.8859444 1.9409064 1.9548871 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.38956 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446533 -3.2446494 -3.2397172 -3.2397159 -3.2142357 -3.2142283 -1.9876098 -1.9874831 -1.9838275 -1.9837036 -1.9834782 -1.9834038 -1.9814721 -1.9814477 -1.9778820 -1.9777928 -1.9777129 -1.9776246 -1.9773134 -1.9771574 -1.9767470 -1.9765530 -1.9747325 -1.9746131 -1.9731185 -1.9730233 -0.3804193 -0.3149458 -0.1652514 -0.1649352 0.1624611 0.1746838 0.3592303 0.4463526 0.4593813 0.4831207 0.5273165 0.5408533 0.5412778 0.5599533 0.5644291 0.5901098 0.6080096 0.6109598 0.8113738 0.8530155 0.8902603 0.9083129 0.9322336 0.9776037 1.0352979 1.0673446 1.1391868 1.1789365 1.2136198 1.2762031 1.2994313 1.3256731 1.4749040 1.5353973 1.6038792 1.6264255 1.6627116 1.6766925 1.7457243 1.7504923 1.8058795 1.8851621 1.9414172 1.9540633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3282.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39056 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252554 -3.2446533 -3.2446495 -3.2397172 -3.2397159 -3.2142357 -3.2142284 -1.9876093 -1.9874834 -1.9838269 -1.9837044 -1.9834783 -1.9834038 -1.9814715 -1.9814481 -1.9778817 -1.9777931 -1.9777124 -1.9776253 -1.9773132 -1.9771582 -1.9767460 -1.9765534 -1.9747318 -1.9746137 -1.9731178 -1.9730240 -0.3801651 -0.3152656 -0.1652483 -0.1649213 0.1623607 0.1744661 0.3599450 0.4464331 0.4594017 0.4828840 0.5274343 0.5408452 0.5412663 0.5597519 0.5645946 0.5900276 0.6080158 0.6109419 0.8118081 0.8530710 0.8906369 0.9081207 0.9317905 0.9772691 1.0353594 1.0671939 1.1390904 1.1793789 1.2129035 1.2763518 1.2987967 1.3253607 1.4751303 1.5351237 1.6038558 1.6261796 1.6633268 1.6774217 1.7462471 1.7502179 1.8067266 1.8843812 1.9419299 1.9532368 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6400.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39157 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252554 -3.2446533 -3.2446495 -3.2397172 -3.2397159 -3.2142357 -3.2142284 -1.9876087 -1.9874837 -1.9838262 -1.9837051 -1.9834784 -1.9834038 -1.9814710 -1.9814484 -1.9778813 -1.9777934 -1.9777119 -1.9776259 -1.9773131 -1.9771590 -1.9767451 -1.9765537 -1.9747312 -1.9746143 -1.9731171 -1.9730246 -0.3799105 -0.3155856 -0.1652451 -0.1649077 0.1622616 0.1742498 0.3606595 0.4465133 0.4594211 0.4826438 0.5275521 0.5408373 0.5412549 0.5595503 0.5647597 0.5899452 0.6080221 0.6109239 0.8122436 0.8531293 0.8910141 0.9079279 0.9313461 0.9769321 1.0354234 1.0670429 1.1389982 1.1798223 1.2121898 1.2765013 1.2981625 1.3250495 1.4753573 1.5348493 1.6038332 1.6259352 1.6639396 1.6781518 1.7467703 1.7499429 1.8075750 1.8836021 1.9424444 1.9524075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 684 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 684 4 allocate phsc 0.0 MB dimensions 684 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10667.117 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5333.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3555.706 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39257 0.00000 0.00000 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446533 -3.2446495 -3.2397171 -3.2397160 -3.2142356 -3.2142284 -1.9876082 -1.9874840 -1.9838255 -1.9837059 -1.9834785 -1.9834038 -1.9814704 -1.9814488 -1.9778810 -1.9777937 -1.9777115 -1.9776265 -1.9773129 -1.9771598 -1.9767442 -1.9765541 -1.9747306 -1.9746149 -1.9731164 -1.9730253 -0.3796553 -0.3159056 -0.1652416 -0.1648941 0.1621638 0.1740349 0.3613737 0.4465932 0.4594394 0.4824000 0.5276700 0.5408293 0.5412435 0.5593488 0.5649244 0.5898627 0.6080285 0.6109060 0.8126802 0.8531903 0.8913919 0.9077345 0.9309003 0.9765929 1.0354898 1.0668916 1.1389104 1.1802668 1.2114787 1.2766515 1.2975287 1.3247394 1.4755850 1.5345742 1.6038116 1.6256922 1.6645499 1.6788826 1.7472936 1.7496674 1.8084247 1.8828248 1.9429605 1.9515757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39357 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252592 -5.7252555 -3.2446540 -3.2446495 -3.2397171 -3.2397161 -3.2142356 -3.2142285 -1.9876076 -1.9875200 -1.9838288 -1.9837067 -1.9834786 -1.9834038 -1.9814946 -1.9814492 -1.9778806 -1.9777974 -1.9777130 -1.9776271 -1.9773127 -1.9771624 -1.9767433 -1.9765654 -1.9747315 -1.9746155 -1.9731158 -1.9730265 -0.3793996 -0.3162257 -0.1652379 -0.1648809 0.1620673 0.1738213 0.3620876 0.4466705 0.4594567 0.4821512 0.5277879 0.5408191 0.5412322 0.5591471 0.5650884 0.5897800 0.6080349 0.6108880 0.8131180 0.8532535 0.8917701 0.9075405 0.9304500 0.9762460 1.0355583 1.0667401 1.1388264 1.1807123 1.2107704 1.2768026 1.2968953 1.3244278 1.4758135 1.5342966 1.6037896 1.6254505 1.6651548 1.6796143 1.7478074 1.7493915 1.8092745 1.8820483 1.9434702 1.9507413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39458 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446540 -3.2446495 -3.2397171 -3.2397161 -3.2142356 -3.2142285 -1.9876071 -1.9875204 -1.9838281 -1.9837074 -1.9834787 -1.9834038 -1.9814940 -1.9814495 -1.9778802 -1.9777977 -1.9777125 -1.9776278 -1.9773125 -1.9771632 -1.9767424 -1.9765658 -1.9747308 -1.9746161 -1.9731151 -1.9730271 -0.3791434 -0.3165458 -0.1652341 -0.1648677 0.1619720 0.1736093 0.3628013 0.4467496 0.4594729 0.4819003 0.5279059 0.5408114 0.5412210 0.5589457 0.5652522 0.5896971 0.6080415 0.6108701 0.8135570 0.8533198 0.8921489 0.9073458 0.9300016 0.9759025 1.0356294 1.0665883 1.1387471 1.1811589 1.2100647 1.2769544 1.2962624 1.3241199 1.4760427 1.5340200 1.6037697 1.6252103 1.6657601 1.6803467 1.7483307 1.7491150 1.8101268 1.8812753 1.9439895 1.9499045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39558 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446540 -3.2446495 -3.2397170 -3.2397161 -3.2142355 -3.2142285 -1.9876065 -1.9875208 -1.9838275 -1.9837082 -1.9834787 -1.9834038 -1.9814934 -1.9814499 -1.9778799 -1.9777980 -1.9777121 -1.9776284 -1.9773123 -1.9771640 -1.9767415 -1.9765662 -1.9747302 -1.9746167 -1.9731144 -1.9730278 -0.3788866 -0.3168660 -0.1652300 -0.1648547 0.1618780 0.1733989 0.3635146 0.4468283 0.4594881 0.4816458 0.5280240 0.5408037 0.5412098 0.5587443 0.5654156 0.5896140 0.6080481 0.6108523 0.8139971 0.8533887 0.8925282 0.9071505 0.9295520 0.9755568 1.0357027 1.0664363 1.1386722 1.1816065 1.2093617 1.2771069 1.2956299 1.3238130 1.4762726 1.5337428 1.6037507 1.6249714 1.6663628 1.6810800 1.7488381 1.7488540 1.8109802 1.8805049 1.9445103 1.9490653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39659 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446540 -3.2446495 -3.2397170 -3.2397162 -3.2142355 -3.2142286 -1.9876060 -1.9875212 -1.9838268 -1.9837089 -1.9834788 -1.9834038 -1.9814929 -1.9814503 -1.9778795 -1.9777983 -1.9777116 -1.9776290 -1.9773122 -1.9771648 -1.9767406 -1.9765666 -1.9747296 -1.9746173 -1.9731137 -1.9730285 -0.3786293 -0.3171862 -0.1652258 -0.1648419 0.1617854 0.1731898 0.3642277 0.4469067 0.4595023 0.4813877 0.5281421 0.5407961 0.5411987 0.5585432 0.5655786 0.5895308 0.6080548 0.6108344 0.8144384 0.8534601 0.8929080 0.9069546 0.9291011 0.9752091 1.0357782 1.0662840 1.1386015 1.1820552 1.2086615 1.2772602 1.2949978 1.3235072 1.4765032 1.5334649 1.6037326 1.6247339 1.6669630 1.6818140 1.7485607 1.7493769 1.8118350 1.8797371 1.9450325 1.9482238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39759 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446540 -3.2446495 -3.2397170 -3.2397162 -3.2142355 -3.2142286 -1.9876055 -1.9875216 -1.9838262 -1.9837097 -1.9834789 -1.9834038 -1.9814923 -1.9814507 -1.9778791 -1.9777986 -1.9777111 -1.9776296 -1.9773120 -1.9771656 -1.9767397 -1.9765670 -1.9747289 -1.9746179 -1.9731130 -1.9730292 -0.3783715 -0.3175065 -0.1652214 -0.1648293 0.1616940 0.1729823 0.3649404 0.4469847 0.4595154 0.4811261 0.5282602 0.5407886 0.5411877 0.5583421 0.5657411 0.5894474 0.6080616 0.6108165 0.8148807 0.8535340 0.8932884 0.9067582 0.9286491 0.9748594 1.0358559 1.0661315 1.1385351 1.1825050 1.2079641 1.2774142 1.2943663 1.3232025 1.4767345 1.5331863 1.6037154 1.6244977 1.6675607 1.6825487 1.7482827 1.7498994 1.8126910 1.8789723 1.9455561 1.9473801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39859 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252555 -3.2446540 -3.2446495 -3.2397169 -3.2397162 -3.2142354 -3.2142286 -1.9876049 -1.9875220 -1.9838255 -1.9837105 -1.9834790 -1.9834038 -1.9814917 -1.9814510 -1.9778788 -1.9777989 -1.9777106 -1.9776303 -1.9773118 -1.9771664 -1.9767388 -1.9765674 -1.9747283 -1.9746185 -1.9731123 -1.9730299 -0.3781132 -0.3178268 -0.1652168 -0.1648168 0.1616039 0.1727762 0.3656527 0.4470622 0.4595275 0.4808610 0.5283784 0.5407811 0.5411768 0.5581413 0.5659031 0.5893637 0.6080685 0.6107987 0.8153242 0.8536104 0.8936692 0.9065612 0.9281959 0.9745078 1.0359356 1.0659787 1.1384730 1.1829558 1.2072694 1.2775689 1.2937352 1.3228988 1.4769666 1.5329071 1.6036991 1.6242630 1.6681558 1.6832842 1.7480043 1.7504214 1.8135482 1.8782106 1.9460810 1.9465344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.39960 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252556 -3.2446540 -3.2446495 -3.2397169 -3.2397163 -3.2142354 -3.2142287 -1.9876044 -1.9875224 -1.9838249 -1.9837112 -1.9834791 -1.9834037 -1.9814911 -1.9814514 -1.9778784 -1.9777992 -1.9777102 -1.9776309 -1.9773116 -1.9771671 -1.9767378 -1.9765678 -1.9747277 -1.9746191 -1.9731116 -1.9730306 -0.3778543 -0.3181471 -0.1652120 -0.1648045 0.1615152 0.1725716 0.3663647 0.4471393 0.4595387 0.4805924 0.5284967 0.5407738 0.5411660 0.5579407 0.5660646 0.5892800 0.6080754 0.6107809 0.8157687 0.8536892 0.8940506 0.9063636 0.9277416 0.9741542 1.0360175 1.0658256 1.1384152 1.1834076 1.2065776 1.2777244 1.2931047 1.3225961 1.4771993 1.5326273 1.6036838 1.6240297 1.6687483 1.6840205 1.7477253 1.7509427 1.8144066 1.8774521 1.9456865 1.9466072 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40060 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252591 -5.7252556 -3.2446539 -3.2446495 -3.2397169 -3.2397163 -3.2142354 -3.2142287 -1.9876038 -1.9875228 -1.9838242 -1.9837120 -1.9834792 -1.9834037 -1.9814905 -1.9814518 -1.9778780 -1.9777994 -1.9777097 -1.9776315 -1.9773114 -1.9771679 -1.9767369 -1.9765682 -1.9747270 -1.9746197 -1.9731109 -1.9730313 -0.3775949 -0.3184675 -0.1652071 -0.1647924 0.1614277 0.1723684 0.3670764 0.4472160 0.4595488 0.4803203 0.5286150 0.5407665 0.5411552 0.5577403 0.5662257 0.5891960 0.6080825 0.6107631 0.8162143 0.8537704 0.8944325 0.9061654 0.9272862 0.9737988 1.0361014 1.0656723 1.1383617 1.1838605 1.2058885 1.2778806 1.2924746 1.3222944 1.4774328 1.5323469 1.6036694 1.6237977 1.6693383 1.6847574 1.7474458 1.7514631 1.8152663 1.8766972 1.9448367 1.9471346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40161 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446539 -3.2446496 -3.2397168 -3.2397163 -3.2142353 -3.2142287 -1.9876033 -1.9875232 -1.9838236 -1.9837128 -1.9834792 -1.9834037 -1.9814899 -1.9814522 -1.9778777 -1.9777997 -1.9777092 -1.9776322 -1.9773112 -1.9771687 -1.9767360 -1.9765686 -1.9747264 -1.9746203 -1.9731102 -1.9730320 -0.3773350 -0.3187879 -0.1652020 -0.1647805 0.1613416 0.1721667 0.3677876 0.4472922 0.4595580 0.4800447 0.5287333 0.5407593 0.5411445 0.5575401 0.5663862 0.5891118 0.6080896 0.6107453 0.8166609 0.8538539 0.8948149 0.9059667 0.9268298 0.9734415 1.0361873 1.0655188 1.1383125 1.1843144 1.2052023 1.2780375 1.2918451 1.3219937 1.4776670 1.5320658 1.6036559 1.6235671 1.6699257 1.6854951 1.7471658 1.7519826 1.8161272 1.8759459 1.9439851 1.9476633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40261 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446539 -3.2446496 -3.2397168 -3.2397164 -3.2142353 -3.2142288 -1.9876027 -1.9875236 -1.9838229 -1.9837135 -1.9834793 -1.9834037 -1.9814893 -1.9814525 -1.9778773 -1.9778000 -1.9777087 -1.9776328 -1.9773110 -1.9771695 -1.9767351 -1.9765690 -1.9747257 -1.9746209 -1.9731096 -1.9730327 -0.3770746 -0.3191083 -0.1651967 -0.1647688 0.1612567 0.1719665 0.3684985 0.4473679 0.4595662 0.4797657 0.5288517 0.5407522 0.5411339 0.5573403 0.5665463 0.5890275 0.6080968 0.6107275 0.8171085 0.8539398 0.8951977 0.9057675 0.9263724 0.9730824 1.0362751 1.0653650 1.1382676 1.1847694 1.2045189 1.2781951 1.2912162 1.3216941 1.4779019 1.5317842 1.6036433 1.6233379 1.6705106 1.6862334 1.7468853 1.7525009 1.8169893 1.8751986 1.9431316 1.9481931 1.9999417 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40361 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446539 -3.2446496 -3.2397168 -3.2397164 -3.2142353 -3.2142288 -1.9876022 -1.9875240 -1.9838223 -1.9837143 -1.9834794 -1.9834037 -1.9814887 -1.9814529 -1.9778769 -1.9778003 -1.9777083 -1.9776334 -1.9773108 -1.9771702 -1.9767342 -1.9765694 -1.9747251 -1.9746215 -1.9731089 -1.9730333 -0.3768137 -0.3194287 -0.1651913 -0.1647572 0.1611732 0.1717677 0.3692089 0.4474430 0.4595734 0.4794832 0.5289702 0.5407452 0.5411234 0.5571407 0.5667059 0.5889429 0.6081041 0.6107098 0.8175572 0.8540278 0.8955811 0.9055678 0.9259139 0.9727217 1.0363649 1.0652110 1.1382270 1.1852254 1.2038384 1.2783534 1.2905877 1.3213954 1.4781374 1.5315020 1.6036317 1.6231101 1.6710928 1.6869724 1.7466042 1.7530179 1.8178526 1.8744554 1.9422764 1.9487241 1.9989615 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40462 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446539 -3.2446496 -3.2397167 -3.2397164 -3.2142352 -3.2142288 -1.9876017 -1.9875244 -1.9838216 -1.9837150 -1.9834795 -1.9834037 -1.9814881 -1.9814533 -1.9778766 -1.9778006 -1.9777078 -1.9776340 -1.9773106 -1.9771710 -1.9767333 -1.9765698 -1.9747245 -1.9746221 -1.9731082 -1.9730340 -0.3765522 -0.3197491 -0.1651857 -0.1647458 0.1610910 0.1715704 0.3699190 0.4475177 0.4595796 0.4791973 0.5290886 0.5407382 0.5411130 0.5569414 0.5668650 0.5888582 0.6081115 0.6106920 0.8180068 0.8541181 0.8959650 0.9053676 0.9254546 0.9723592 1.0364565 1.0650568 1.1381906 1.1856825 1.2031607 1.2785124 1.2899599 1.3210978 1.4783737 1.5312193 1.6036210 1.6228836 1.6716725 1.6877121 1.7463226 1.7535335 1.8187171 1.8737165 1.9414195 1.9492561 1.9979808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40562 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252556 -3.2446539 -3.2446496 -3.2397167 -3.2397164 -3.2142352 -3.2142289 -1.9876011 -1.9875248 -1.9838209 -1.9837158 -1.9834795 -1.9834036 -1.9814875 -1.9814537 -1.9778762 -1.9778009 -1.9777073 -1.9776347 -1.9773104 -1.9771717 -1.9767324 -1.9765703 -1.9747238 -1.9746227 -1.9731075 -1.9730347 -0.3762903 -0.3200695 -0.1651800 -0.1647346 0.1610101 0.1713746 0.3706285 0.4475918 0.4595849 0.4789081 0.5292072 0.5407313 0.5411026 0.5567425 0.5670235 0.5887733 0.6081190 0.6106743 0.8184575 0.8542105 0.8963494 0.9051669 0.9249943 0.9719950 1.0365499 1.0649023 1.1381585 1.1861406 1.2024860 1.2786721 1.2893326 1.3208011 1.4786107 1.5309360 1.6036113 1.6226586 1.6722495 1.6884524 1.7460405 1.7540474 1.8195828 1.8729821 1.9405610 1.9497893 1.9969997 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40663 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252557 -3.2446539 -3.2446496 -3.2397167 -3.2397165 -3.2142352 -3.2142289 -1.9876006 -1.9875252 -1.9838203 -1.9837166 -1.9834796 -1.9834036 -1.9814869 -1.9814540 -1.9778758 -1.9778012 -1.9777068 -1.9776353 -1.9773102 -1.9771725 -1.9767315 -1.9765707 -1.9747232 -1.9746233 -1.9731068 -1.9730354 -0.3760278 -0.3203899 -0.1651742 -0.1647236 0.1609306 0.1711802 0.3713377 0.4476654 0.4595893 0.4786154 0.5293257 0.5407245 0.5410923 0.5565440 0.5671816 0.5886882 0.6081265 0.6106566 0.8189090 0.8543051 0.8967343 0.9049658 0.9245332 0.9716293 1.0366451 1.0647475 1.1381307 1.1865998 1.2018141 1.2788325 1.2887058 1.3205053 1.4788483 1.5306522 1.6036025 1.6224349 1.6728240 1.6891933 1.7457578 1.7545594 1.8204497 1.8722525 1.9397010 1.9503235 1.9960181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40763 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252590 -5.7252557 -3.2446539 -3.2446496 -3.2397166 -3.2397165 -3.2142351 -3.2142289 -1.9876000 -1.9875256 -1.9838196 -1.9837173 -1.9834797 -1.9834036 -1.9814863 -1.9814544 -1.9778754 -1.9778015 -1.9777063 -1.9776359 -1.9773100 -1.9771732 -1.9767306 -1.9765711 -1.9747226 -1.9746239 -1.9731061 -1.9730361 -0.3757648 -0.3207103 -0.1651682 -0.1647128 0.1608523 0.1709873 0.3720463 0.4477383 0.4595928 0.4783194 0.5294443 0.5407178 0.5410821 0.5563458 0.5673391 0.5886029 0.6081342 0.6106390 0.8193615 0.8544017 0.8971197 0.9047642 0.9240713 0.9712619 1.0367420 1.0645926 1.1381072 1.1870600 1.2011452 1.2789936 1.2880797 1.3202105 1.4790867 1.5303679 1.6035948 1.6222126 1.6733959 1.6899349 1.7454745 1.7550695 1.8213178 1.8715278 1.9388396 1.9508588 1.9950361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40863 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446538 -3.2446496 -3.2397166 -3.2397165 -3.2142351 -3.2142289 -1.9875995 -1.9875260 -1.9838190 -1.9837181 -1.9834798 -1.9834036 -1.9814857 -1.9814548 -1.9778751 -1.9778018 -1.9777058 -1.9776365 -1.9773097 -1.9771740 -1.9767297 -1.9765715 -1.9747219 -1.9746245 -1.9731054 -1.9730368 -0.3755014 -0.3210307 -0.1651620 -0.1647021 0.1607754 0.1707959 0.3727545 0.4478106 0.4595953 0.4780201 0.5295630 0.5407112 0.5410720 0.5561481 0.5674961 0.5885173 0.6081419 0.6106213 0.8198149 0.8545003 0.8975055 0.9045622 0.9236086 0.9708931 1.0368407 1.0644374 1.1380880 1.1875212 1.2004793 1.2791554 1.2874541 1.3199167 1.4793257 1.5300831 1.6035879 1.6219917 1.6739651 1.6906770 1.7451908 1.7555773 1.8221870 1.8708084 1.9379768 1.9513951 1.9940538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.40964 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446538 -3.2446496 -3.2397166 -3.2397166 -3.2142350 -3.2142290 -1.9875989 -1.9875264 -1.9838183 -1.9837189 -1.9834798 -1.9834036 -1.9814851 -1.9814552 -1.9778747 -1.9778021 -1.9777053 -1.9776371 -1.9773095 -1.9771747 -1.9767288 -1.9765719 -1.9747213 -1.9746251 -1.9731047 -1.9730374 -0.3752374 -0.3213510 -0.1651558 -0.1646916 0.1606999 0.1706060 0.3734622 0.4478823 0.4595969 0.4777175 0.5296817 0.5407047 0.5410619 0.5559507 0.5676526 0.5884316 0.6081497 0.6106037 0.8202692 0.8546008 0.8978919 0.9043597 0.9231452 0.9705227 1.0369410 1.0642820 1.1380730 1.1879835 1.1998163 1.2793178 1.2868292 1.3196239 1.4795654 1.5297978 1.6035821 1.6217722 1.6745318 1.6914197 1.7449064 1.7560827 1.8230574 1.8700943 1.9371127 1.9519324 1.9930711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41064 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446538 -3.2446496 -3.2397166 -3.2397165 -3.2142350 -3.2142290 -1.9875984 -1.9875269 -1.9838176 -1.9837196 -1.9834799 -1.9834035 -1.9814845 -1.9814556 -1.9778743 -1.9778024 -1.9777048 -1.9776378 -1.9773093 -1.9771755 -1.9767279 -1.9765724 -1.9747206 -1.9746257 -1.9731040 -1.9730381 -0.3749729 -0.3216714 -0.1651494 -0.1646814 0.1606256 0.1704175 0.3741693 0.4479533 0.4595976 0.4774116 0.5298005 0.5406982 0.5410520 0.5557538 0.5678086 0.5883457 0.6081576 0.6105861 0.8207244 0.8547032 0.8982787 0.9041569 0.9226811 0.9701509 1.0370430 1.0641264 1.1380623 1.1884468 1.1991562 1.2794810 1.2862049 1.3193319 1.4798058 1.5295120 1.6035772 1.6215540 1.6750958 1.6921629 1.7446215 1.7565855 1.8239289 1.8693860 1.9362474 1.9524707 1.9920881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41165 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446538 -3.2446496 -3.2397166 -3.2397165 -3.2142350 -3.2142290 -1.9875979 -1.9875273 -1.9838169 -1.9837204 -1.9834800 -1.9834035 -1.9814839 -1.9814559 -1.9778740 -1.9778027 -1.9777043 -1.9776384 -1.9773091 -1.9771762 -1.9767270 -1.9765728 -1.9747200 -1.9746263 -1.9731033 -1.9730388 -0.3747079 -0.3219917 -0.1651429 -0.1646713 0.1605528 0.1702306 0.3748760 0.4480236 0.4595973 0.4771025 0.5299193 0.5406918 0.5410421 0.5555573 0.5679641 0.5882596 0.6081655 0.6105685 0.8211804 0.8548075 0.8986660 0.9039536 0.9222163 0.9697776 1.0371466 1.0639705 1.1380558 1.1889111 1.1984992 1.2796448 1.2855811 1.3190409 1.4800469 1.5292258 1.6035733 1.6213372 1.6756572 1.6929067 1.7443360 1.7570854 1.8248016 1.8686835 1.9353809 1.9530099 1.9911048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41265 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252557 -3.2446538 -3.2446497 -3.2397167 -3.2397165 -3.2142349 -3.2142291 -1.9875973 -1.9875277 -1.9838163 -1.9837211 -1.9834800 -1.9834035 -1.9814833 -1.9814563 -1.9778736 -1.9778030 -1.9777038 -1.9776390 -1.9773088 -1.9771770 -1.9767261 -1.9765732 -1.9747194 -1.9746269 -1.9731026 -1.9730395 -0.3744424 -0.3223119 -0.1651362 -0.1646613 0.1604812 0.1700451 0.3755821 0.4480932 0.4595963 0.4767902 0.5300381 0.5406855 0.5410323 0.5553614 0.5681190 0.5881733 0.6081736 0.6105510 0.8216372 0.8549136 0.8990538 0.9037501 0.9217509 0.9694029 1.0372517 1.0638145 1.1380536 1.1893765 1.1978451 1.2798093 1.2849581 1.3187509 1.4802886 1.5289391 1.6035704 1.6211218 1.6762160 1.6936510 1.7440500 1.7575822 1.8256754 1.8679872 1.9345133 1.9535501 1.9901213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41365 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252589 -5.7252558 -3.2446538 -3.2446497 -3.2397167 -3.2397164 -3.2142349 -3.2142291 -1.9875968 -1.9875281 -1.9838156 -1.9837219 -1.9834801 -1.9834035 -1.9814827 -1.9814567 -1.9778732 -1.9778033 -1.9777033 -1.9776396 -1.9773086 -1.9771777 -1.9767252 -1.9765737 -1.9747187 -1.9746275 -1.9731019 -1.9730401 -0.3741763 -0.3226322 -0.1651295 -0.1646516 0.1604110 0.1698611 0.3762876 0.4481620 0.4595943 0.4764747 0.5301570 0.5406793 0.5410226 0.5551658 0.5682734 0.5880867 0.6081817 0.6105334 0.8220948 0.8550215 0.8994420 0.9035461 0.9212850 0.9690269 1.0373584 1.0636582 1.1380557 1.1898429 1.1971941 1.2799745 1.2843356 1.3184617 1.4805310 1.5286520 1.6035685 1.6209078 1.6767722 1.6943959 1.7437634 1.7580757 1.8265504 1.8672973 1.9336446 1.9540911 1.9891376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41466 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446538 -3.2446497 -3.2397167 -3.2397164 -3.2142349 -3.2142291 -1.9875962 -1.9875285 -1.9838149 -1.9837227 -1.9834802 -1.9834034 -1.9814821 -1.9814571 -1.9778728 -1.9778036 -1.9777028 -1.9776403 -1.9773084 -1.9771784 -1.9767243 -1.9765741 -1.9747181 -1.9746280 -1.9731012 -1.9730408 -0.3739098 -0.3229524 -0.1651226 -0.1646421 0.1603421 0.1696785 0.3769926 0.4482300 0.4595914 0.4761562 0.5302759 0.5406732 0.5410129 0.5549708 0.5684273 0.5880000 0.6081899 0.6105159 0.8225532 0.8551310 0.8998307 0.9033419 0.9208186 0.9686496 1.0374665 1.0635017 1.1380621 1.1903103 1.1965460 1.2801403 1.2837138 1.3181735 1.4807741 1.5283645 1.6035676 1.6206952 1.6773258 1.6951411 1.7434762 1.7585656 1.8274265 1.8666141 1.9327750 1.9546331 1.9881537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41566 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446537 -3.2446497 -3.2397167 -3.2397164 -3.2142348 -3.2142292 -1.9875957 -1.9875289 -1.9838142 -1.9837234 -1.9834802 -1.9834034 -1.9814815 -1.9814575 -1.9778725 -1.9778039 -1.9777023 -1.9776409 -1.9773081 -1.9771792 -1.9767234 -1.9765746 -1.9747175 -1.9746286 -1.9731005 -1.9730415 -0.3736428 -0.3232725 -0.1651156 -0.1646327 0.1602746 0.1694975 0.3776969 0.4482972 0.4595877 0.4758345 0.5303949 0.5406672 0.5410034 0.5547764 0.5685807 0.5879131 0.6081982 0.6104984 0.8230124 0.8552421 0.9002199 0.9031374 0.9203517 0.9682710 1.0375762 1.0633450 1.1380726 1.1907788 1.1959011 1.2803068 1.2830927 1.3178861 1.4810178 1.5280766 1.6035677 1.6204839 1.6778768 1.6958869 1.7431884 1.7590517 1.8283037 1.8659378 1.9319045 1.9551760 1.9871697 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41667 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446537 -3.2446497 -3.2397168 -3.2397163 -3.2142348 -3.2142292 -1.9875951 -1.9875293 -1.9838136 -1.9837242 -1.9834803 -1.9834034 -1.9814809 -1.9814578 -1.9778721 -1.9778042 -1.9777018 -1.9776415 -1.9773079 -1.9771799 -1.9767225 -1.9765750 -1.9747168 -1.9746292 -1.9730998 -1.9730422 -0.3733753 -0.3235926 -0.1651085 -0.1646235 0.1602085 0.1693179 0.3784007 0.4483635 0.4595832 0.4755098 0.5305140 0.5406612 0.5409939 0.5545824 0.5687335 0.5878259 0.6082066 0.6104810 0.8234723 0.8553548 0.9006095 0.9029325 0.9198844 0.9678911 1.0376872 1.0631881 1.1380875 1.1912482 1.1952592 1.2804740 1.2824722 1.3175997 1.4812622 1.5277883 1.6035688 1.6202740 1.6784252 1.6966331 1.7429001 1.7595337 1.8291821 1.8652687 1.9310332 1.9557197 1.9861855 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41767 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446537 -3.2446497 -3.2397168 -3.2397163 -3.2142348 -3.2142292 -1.9875946 -1.9875297 -1.9838129 -1.9837250 -1.9834804 -1.9834034 -1.9814804 -1.9814582 -1.9778717 -1.9778045 -1.9777013 -1.9776421 -1.9773076 -1.9771806 -1.9767216 -1.9765755 -1.9747162 -1.9746298 -1.9730991 -1.9730428 -0.3731073 -0.3239127 -0.1651014 -0.1646145 0.1601436 0.1691398 0.3791038 0.4484289 0.4595777 0.4751821 0.5306330 0.5406553 0.5409845 0.5543890 0.5688858 0.5877385 0.6082151 0.6104635 0.8239329 0.8554690 0.9009996 0.9027275 0.9194168 0.9675100 1.0377997 1.0630309 1.1381066 1.1917187 1.1946204 1.2806418 1.2818523 1.3173142 1.4815073 1.5274996 1.6035710 1.6200655 1.6789710 1.6973797 1.7426112 1.7600114 1.8300615 1.8646071 1.9301611 1.9562643 1.9852012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41867 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446537 -3.2446497 -3.2397168 -3.2397163 -3.2142347 -3.2142293 -1.9875941 -1.9875301 -1.9838122 -1.9837257 -1.9834804 -1.9834033 -1.9814798 -1.9814586 -1.9778713 -1.9778048 -1.9777008 -1.9776427 -1.9773074 -1.9771813 -1.9767207 -1.9765759 -1.9747156 -1.9746304 -1.9730984 -1.9730435 -0.3728388 -0.3242327 -0.1650941 -0.1646057 0.1600802 0.1689632 0.3798064 0.4484932 0.4595715 0.4748514 0.5307522 0.5406496 0.5409752 0.5541961 0.5690376 0.5876509 0.6082236 0.6104461 0.8243941 0.8555846 0.9013902 0.9025222 0.9189489 0.9671277 1.0379135 1.0628736 1.1381299 1.1921900 1.1939848 1.2808103 1.2812332 1.3170295 1.4817530 1.5272106 1.6035741 1.6198584 1.6795141 1.6981267 1.7423216 1.7604844 1.8309421 1.8639534 1.9292883 1.9568098 1.9842169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.41968 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252558 -3.2446537 -3.2446497 -3.2397169 -3.2397162 -3.2142347 -3.2142293 -1.9875935 -1.9875305 -1.9838115 -1.9837265 -1.9834805 -1.9834033 -1.9814792 -1.9814590 -1.9778710 -1.9778051 -1.9777003 -1.9776433 -1.9773072 -1.9771820 -1.9767198 -1.9765764 -1.9747149 -1.9746310 -1.9730977 -1.9730442 -0.3725698 -0.3245526 -0.1650867 -0.1645971 0.1600181 0.1687881 0.3805082 0.4485566 0.4595644 0.4745179 0.5308714 0.5406439 0.5409660 0.5540038 0.5691888 0.5875631 0.6082322 0.6104287 0.8248560 0.8557016 0.9017812 0.9023166 0.9184807 0.9667442 1.0380287 1.0627161 1.1381574 1.1926617 1.1933530 1.2806147 1.2809795 1.3167458 1.4819993 1.5269212 1.6035783 1.6196526 1.6800547 1.6988740 1.7420315 1.7609525 1.8318237 1.8633077 1.9284148 1.9573560 1.9832324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42068 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252588 -5.7252559 -3.2446537 -3.2446497 -3.2397169 -3.2397162 -3.2142346 -3.2142293 -1.9875930 -1.9875309 -1.9838108 -1.9837272 -1.9834805 -1.9834033 -1.9814786 -1.9814594 -1.9778706 -1.9778054 -1.9776998 -1.9776440 -1.9773069 -1.9771827 -1.9767189 -1.9765768 -1.9747143 -1.9746316 -1.9730970 -1.9730449 -0.3723004 -0.3248725 -0.1650793 -0.1645886 0.1599574 0.1686145 0.3812094 0.4486189 0.4595565 0.4741815 0.5309906 0.5406383 0.5409569 0.5538121 0.5693395 0.5874751 0.6082409 0.6104114 0.8253186 0.8558199 0.9021109 0.9021727 0.9180124 0.9663597 1.0381452 1.0625584 1.1381892 1.1927195 1.1931392 1.2799969 1.2811493 1.3164629 1.4822464 1.5266314 1.6035835 1.6194482 1.6805927 1.6996217 1.7417408 1.7614153 1.8327065 1.8626704 1.9275408 1.9579031 1.9822479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42169 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446537 -3.2446497 -3.2397169 -3.2397162 -3.2142346 -3.2142294 -1.9875924 -1.9875313 -1.9838101 -1.9837280 -1.9834806 -1.9834032 -1.9814780 -1.9814597 -1.9778702 -1.9778057 -1.9776993 -1.9776446 -1.9773066 -1.9771834 -1.9767180 -1.9765773 -1.9747137 -1.9746322 -1.9730963 -1.9730455 -0.3720304 -0.3251922 -0.1650717 -0.1645804 0.1598980 0.1684424 0.3819099 0.4486801 0.4595478 0.4738424 0.5311099 0.5406327 0.5409478 0.5536210 0.5694897 0.5873868 0.6082497 0.6103940 0.8257817 0.8559395 0.9019051 0.9025646 0.9175439 0.9659740 1.0382629 1.0624004 1.1382252 1.1920948 1.1936121 1.2793798 1.2813197 1.3161809 1.4824940 1.5263413 1.6035897 1.6192452 1.6811281 1.7003698 1.7414495 1.7618726 1.8335903 1.8620418 1.9266663 1.9584510 1.9812634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42269 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446537 -3.2446497 -3.2397170 -3.2397161 -3.2142346 -3.2142294 -1.9875919 -1.9875317 -1.9838095 -1.9837288 -1.9834806 -1.9834032 -1.9814774 -1.9814601 -1.9778698 -1.9778060 -1.9776987 -1.9776452 -1.9773064 -1.9771842 -1.9767171 -1.9765777 -1.9747130 -1.9746328 -1.9730956 -1.9730462 -0.3717599 -0.3255120 -0.1650641 -0.1645723 0.1598400 0.1682717 0.3826097 0.4487401 0.4595383 0.4735006 0.5312293 0.5406273 0.5409388 0.5534306 0.5696393 0.5872983 0.6082585 0.6103767 0.8262454 0.8560602 0.9016991 0.9029569 0.9170753 0.9655872 1.0383819 1.0622423 1.1382655 1.1914717 1.1940875 1.2787634 1.2814909 1.3158998 1.4827423 1.5260509 1.6035970 1.6190436 1.6816609 1.7011181 1.7411575 1.7623240 1.8344752 1.8614223 1.9257913 1.9589997 1.9802789 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42369 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446536 -3.2446497 -3.2397170 -3.2397161 -3.2142345 -3.2142294 -1.9875913 -1.9875321 -1.9838088 -1.9837295 -1.9834807 -1.9834032 -1.9814768 -1.9814605 -1.9778695 -1.9778063 -1.9776982 -1.9776458 -1.9773061 -1.9771849 -1.9767162 -1.9765782 -1.9747124 -1.9746334 -1.9730949 -1.9730469 -0.3714890 -0.3258316 -0.1650564 -0.1645644 0.1597834 0.1681026 0.3833088 0.4487989 0.4595280 0.4731561 0.5313487 0.5406219 0.5409300 0.5532407 0.5697884 0.5872096 0.6082675 0.6103595 0.8267096 0.8561820 0.9014930 0.9033497 0.9166068 0.9651994 1.0385022 1.0620840 1.1383099 1.1908516 1.1945641 1.2781476 1.2816626 1.3156196 1.4829913 1.5257602 1.6036053 1.6188433 1.6821911 1.7018667 1.7408650 1.7627692 1.8353612 1.8608122 1.9249160 1.9595492 1.9792944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42470 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446536 -3.2446498 -3.2397170 -3.2397161 -3.2142345 -3.2142295 -1.9875908 -1.9875325 -1.9838081 -1.9837303 -1.9834807 -1.9834031 -1.9814762 -1.9814609 -1.9778691 -1.9778066 -1.9776977 -1.9776464 -1.9773059 -1.9771856 -1.9767153 -1.9765787 -1.9747118 -1.9746340 -1.9730942 -1.9730475 -0.3712176 -0.3261511 -0.1650486 -0.1645567 0.1597281 0.1679349 0.3840071 0.4488563 0.4595170 0.4728091 0.5314682 0.5406167 0.5409212 0.5530515 0.5699370 0.5871207 0.6082765 0.6103422 0.8271743 0.8563049 0.9012868 0.9037429 0.9161383 0.9648106 1.0386236 1.0619255 1.1383586 1.1902346 1.1950418 1.2775326 1.2818351 1.3153402 1.4832408 1.5254692 1.6036146 1.6186444 1.6827187 1.7026155 1.7405719 1.7632079 1.8362482 1.8602118 1.9240403 1.9600994 1.9783100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42570 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446536 -3.2446498 -3.2397170 -3.2397160 -3.2142345 -3.2142295 -1.9875903 -1.9875329 -1.9838074 -1.9837310 -1.9834808 -1.9834031 -1.9814756 -1.9814613 -1.9778687 -1.9778069 -1.9776972 -1.9776470 -1.9773056 -1.9771863 -1.9767145 -1.9765791 -1.9747111 -1.9746345 -1.9730935 -1.9730482 -0.3709457 -0.3264706 -0.1650408 -0.1645492 0.1596743 0.1677688 0.3847047 0.4489124 0.4595051 0.4724596 0.5315877 0.5406115 0.5409125 0.5528629 0.5700850 0.5870315 0.6082856 0.6103250 0.8276395 0.8564287 0.9010806 0.9041366 0.9156699 0.9644208 1.0387462 1.0617668 1.1384115 1.1896207 1.1955205 1.2769183 1.2820082 1.3150616 1.4834910 1.5251780 1.6036250 1.6184469 1.6832438 1.7033645 1.7402781 1.7636396 1.8371363 1.8596214 1.9231644 1.9606504 1.9773256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42671 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252587 -5.7252559 -3.2446536 -3.2446498 -3.2397171 -3.2397160 -3.2142344 -3.2142295 -1.9875897 -1.9875333 -1.9838067 -1.9837318 -1.9834808 -1.9834031 -1.9814750 -1.9814617 -1.9778683 -1.9778072 -1.9776967 -1.9776477 -1.9773053 -1.9771869 -1.9767136 -1.9765796 -1.9747105 -1.9746351 -1.9730928 -1.9730488 -0.3706733 -0.3267900 -0.1650328 -0.1645418 0.1596218 0.1676041 0.3854015 0.4489670 0.4594925 0.4721078 0.5317073 0.5406064 0.5409038 0.5526749 0.5702325 0.5869421 0.6082948 0.6103078 0.8281051 0.8565534 0.9008743 0.9045307 0.9152017 0.9640301 1.0388699 1.0616080 1.1384686 1.1890100 1.1960003 1.2763048 1.2821819 1.3147840 1.4837419 1.5248864 1.6036365 1.6182508 1.6837663 1.7041137 1.7399838 1.7640641 1.8380255 1.8590415 1.9222883 1.9612022 1.9763412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42771 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446536 -3.2446498 -3.2397171 -3.2397160 -3.2142344 -3.2142296 -1.9875892 -1.9875338 -1.9838060 -1.9837326 -1.9834809 -1.9834030 -1.9814744 -1.9814620 -1.9778679 -1.9778075 -1.9776961 -1.9776483 -1.9773050 -1.9771876 -1.9767127 -1.9765801 -1.9747099 -1.9746357 -1.9730921 -1.9730495 -0.3704004 -0.3271092 -0.1650249 -0.1645347 0.1595707 0.1674409 0.3860975 0.4490200 0.4594791 0.4717536 0.5318270 0.5406014 0.5408953 0.5524877 0.5703795 0.5868525 0.6083040 0.6102906 0.8285711 0.8566789 0.9006681 0.9049252 0.9147338 0.9636384 1.0389948 1.0614489 1.1385299 1.1884024 1.1964810 1.2756919 1.2823563 1.3145071 1.4839933 1.5245946 1.6036490 1.6180560 1.6842863 1.7048631 1.7396888 1.7644810 1.8389157 1.8584724 1.9214120 1.9617546 1.9753570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42871 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446536 -3.2446498 -3.2397171 -3.2397159 -3.2142344 -3.2142296 -1.9875886 -1.9875342 -1.9838053 -1.9837333 -1.9834809 -1.9834030 -1.9814738 -1.9814624 -1.9778676 -1.9778078 -1.9776956 -1.9776489 -1.9773048 -1.9771883 -1.9767118 -1.9765805 -1.9747092 -1.9746363 -1.9730914 -1.9730502 -0.3701270 -0.3274284 -0.1650168 -0.1645277 0.1595209 0.1672792 0.3867928 0.4490714 0.4594650 0.4713972 0.5319468 0.5405965 0.5408869 0.5523011 0.5705259 0.5867627 0.6083134 0.6102735 0.8290375 0.8568051 0.9004619 0.9053201 0.9142662 0.9632458 1.0391208 1.0612897 1.1385954 1.1877981 1.1969628 1.2750798 1.2825314 1.3142312 1.4842454 1.5243025 1.6036626 1.6178626 1.6848037 1.7056126 1.7393933 1.7648899 1.8398069 1.8579145 1.9205357 1.9623078 1.9743728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.42972 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446536 -3.2446498 -3.2397172 -3.2397159 -3.2142343 -3.2142296 -1.9875881 -1.9875346 -1.9838046 -1.9837341 -1.9834810 -1.9834030 -1.9814732 -1.9814628 -1.9778672 -1.9778081 -1.9776951 -1.9776495 -1.9773045 -1.9771890 -1.9767109 -1.9765810 -1.9747086 -1.9746369 -1.9730907 -1.9730508 -0.3698532 -0.3277475 -0.1650087 -0.1645209 0.1594726 0.1671190 0.3874872 0.4491211 0.4594501 0.4710388 0.5320666 0.5405917 0.5408785 0.5521152 0.5706718 0.5866726 0.6083228 0.6102563 0.8295042 0.8569320 0.9002558 0.9057155 0.9137990 0.9628523 1.0392478 1.0611303 1.1386651 1.1871969 1.1974456 1.2744684 1.2827071 1.3139560 1.4844981 1.5240103 1.6036772 1.6176706 1.6853186 1.7063621 1.7390971 1.7652903 1.8406992 1.8573682 1.9196594 1.9628617 1.9733888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43072 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446535 -3.2446498 -3.2397172 -3.2397159 -3.2142343 -3.2142297 -1.9875876 -1.9875350 -1.9838039 -1.9837348 -1.9834810 -1.9834029 -1.9814726 -1.9814632 -1.9778668 -1.9778084 -1.9776945 -1.9776501 -1.9773042 -1.9771897 -1.9767100 -1.9765815 -1.9747080 -1.9746375 -1.9730900 -1.9730515 -0.3695789 -0.3280664 -0.1650006 -0.1645144 0.1594256 0.1669603 0.3881807 0.4491689 0.4594345 0.4706784 0.5321865 0.5405869 0.5408702 0.5519299 0.5708172 0.5865822 0.6083323 0.6102393 0.8299712 0.8570594 0.9000497 0.9061112 0.9133322 0.9624579 1.0393759 1.0609707 1.1387390 1.1865990 1.1979295 1.2738578 1.2828834 1.3136817 1.4847515 1.5237177 1.6036929 1.6174799 1.6858310 1.7071118 1.7388003 1.7656819 1.8415926 1.8568338 1.9187831 1.9634164 1.9724049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43173 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446535 -3.2446498 -3.2397172 -3.2397158 -3.2142342 -3.2142297 -1.9875870 -1.9875354 -1.9838032 -1.9837356 -1.9834811 -1.9834029 -1.9814720 -1.9814636 -1.9778664 -1.9778087 -1.9776940 -1.9776507 -1.9773039 -1.9771904 -1.9767091 -1.9765820 -1.9747073 -1.9746381 -1.9730893 -1.9730522 -0.3693041 -0.3283852 -0.1649924 -0.1645079 0.1593800 0.1668031 0.3888734 0.4492147 0.4594182 0.4703162 0.5323065 0.5405823 0.5408620 0.5517454 0.5709620 0.5864916 0.6083418 0.6102222 0.8304385 0.8571873 0.8998439 0.9065074 0.9128661 0.9620628 1.0395050 1.0608110 1.1388171 1.1860043 1.1984143 1.2732478 1.2830604 1.3134083 1.4850054 1.5234250 1.6037097 1.6172906 1.6863408 1.7078614 1.7385030 1.7660644 1.8424869 1.8563118 1.9179070 1.9639717 1.9714211 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43273 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252586 -5.7252560 -3.2446535 -3.2446498 -3.2397173 -3.2397158 -3.2142342 -3.2142297 -1.9875865 -1.9875358 -1.9838025 -1.9837364 -1.9834811 -1.9834028 -1.9814714 -1.9814640 -1.9778660 -1.9778090 -1.9776935 -1.9776513 -1.9773036 -1.9771910 -1.9767082 -1.9765825 -1.9747067 -1.9746387 -1.9730886 -1.9730528 -0.3690289 -0.3287040 -0.1649841 -0.1645017 0.1593358 0.1666474 0.3895652 0.4492585 0.4594012 0.4699522 0.5324265 0.5405777 0.5408540 0.5515616 0.5711063 0.5864008 0.6083515 0.6102052 0.8309060 0.8573155 0.8996382 0.9069040 0.9124005 0.9616668 1.0396351 1.0606511 1.1388994 1.1854129 1.1989002 1.2726387 1.2832380 1.3131356 1.4852600 1.5231321 1.6037276 1.6171027 1.6868482 1.7086109 1.7382050 1.7664372 1.8433823 1.8558026 1.9170311 1.9645277 1.9704375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43373 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252560 -3.2446535 -3.2446498 -3.2397173 -3.2397158 -3.2142342 -3.2142298 -1.9875859 -1.9875362 -1.9838018 -1.9837371 -1.9834811 -1.9834028 -1.9814708 -1.9814644 -1.9778657 -1.9778093 -1.9776929 -1.9776519 -1.9773033 -1.9771917 -1.9767074 -1.9765829 -1.9747061 -1.9746392 -1.9730879 -1.9730535 -0.3687531 -0.3290226 -0.1649758 -0.1644957 0.1592930 0.1664932 0.3902561 0.4493000 0.4593835 0.4695867 0.5325467 0.5405733 0.5408459 0.5513785 0.5712501 0.5863097 0.6083612 0.6101882 0.8313736 0.8574440 0.8994328 0.9073010 0.9119357 0.9612700 1.0397661 1.0604910 1.1389858 1.1848247 1.1993871 1.2720303 1.2834163 1.3128638 1.4855151 1.5228389 1.6037465 1.6169161 1.6873530 1.7093604 1.7379065 1.7668000 1.8442787 1.8553066 1.9161554 1.9650843 1.9694541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43474 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446535 -3.2446498 -3.2397173 -3.2397157 -3.2142341 -3.2142298 -1.9875854 -1.9875366 -1.9838011 -1.9837379 -1.9834812 -1.9834027 -1.9814702 -1.9814648 -1.9778653 -1.9778096 -1.9776924 -1.9776526 -1.9773030 -1.9771924 -1.9767065 -1.9765834 -1.9747054 -1.9746398 -1.9730872 -1.9730541 -0.3684769 -0.3293410 -0.1649675 -0.1644898 0.1592517 0.1663406 0.3909462 0.4493391 0.4593651 0.4692198 0.5326669 0.5405689 0.5408380 0.5511961 0.5713933 0.5862184 0.6083710 0.6101712 0.8318414 0.8575727 0.8992276 0.9076984 0.9114717 0.9608725 1.0398982 1.0603308 1.1390764 1.1842397 1.1998749 1.2714226 1.2835953 1.3125929 1.4857709 1.5225456 1.6037666 1.6167309 1.6878554 1.7101098 1.7376074 1.7671523 1.8451761 1.8548242 1.9152800 1.9656417 1.9684709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43574 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446535 -3.2446498 -3.2397173 -3.2397157 -3.2142341 -3.2142298 -1.9875849 -1.9875370 -1.9838004 -1.9837386 -1.9834812 -1.9834027 -1.9814696 -1.9814651 -1.9778649 -1.9778099 -1.9776919 -1.9776532 -1.9773027 -1.9771930 -1.9767056 -1.9765839 -1.9747048 -1.9746404 -1.9730865 -1.9730548 -0.3682003 -0.3296594 -0.1649591 -0.1644842 0.1592117 0.1661894 0.3916352 0.4493757 0.4593460 0.4688517 0.5327872 0.5405646 0.5408302 0.5510144 0.5715361 0.5861268 0.6083809 0.6101543 0.8323093 0.8577015 0.8990227 0.9080962 0.9110086 0.9604742 1.0400311 1.0601704 1.1391712 1.1836581 1.2003638 1.2708157 1.2837748 1.3123227 1.4860273 1.5222521 1.6037877 1.6165471 1.6883553 1.7108589 1.7373077 1.7674936 1.8460745 1.8543558 1.9144050 1.9661997 1.9674878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43675 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446535 -3.2446499 -3.2397174 -3.2397157 -3.2142341 -3.2142299 -1.9875843 -1.9875374 -1.9837997 -1.9837394 -1.9834812 -1.9834026 -1.9814691 -1.9814655 -1.9778645 -1.9778102 -1.9776913 -1.9776538 -1.9773024 -1.9771937 -1.9767047 -1.9765844 -1.9747042 -1.9746410 -1.9730858 -1.9730554 -0.3679231 -0.3299776 -0.1649507 -0.1644787 0.1591731 0.1660397 0.3923233 0.4494096 0.4593262 0.4684825 0.5329076 0.5405604 0.5408225 0.5508335 0.5716782 0.5860350 0.6083908 0.6101374 0.8327773 0.8578303 0.8988182 0.9084944 0.9105465 0.9600752 1.0401650 1.0600099 1.1392701 1.1830797 1.2008538 1.2702096 1.2839551 1.3120534 1.4862842 1.5219585 1.6038100 1.6163646 1.6888527 1.7116079 1.7370075 1.7678237 1.8469739 1.8539019 1.9135305 1.9665050 1.9667583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43775 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446534 -3.2446499 -3.2397174 -3.2397156 -3.2142340 -3.2142299 -1.9875838 -1.9875379 -1.9837989 -1.9837402 -1.9834813 -1.9834026 -1.9814685 -1.9814659 -1.9778641 -1.9778105 -1.9776908 -1.9776544 -1.9773021 -1.9771944 -1.9767038 -1.9765849 -1.9747035 -1.9746416 -1.9730850 -1.9730561 -0.3676455 -0.3302957 -0.1649423 -0.1644734 0.1591359 0.1658915 0.3930105 0.4494406 0.4593058 0.4681125 0.5330281 0.5405563 0.5408148 0.5506533 0.5718199 0.5859429 0.6084008 0.6101205 0.8332452 0.8579590 0.8986140 0.9088930 0.9100854 0.9596755 1.0402997 1.0598492 1.1393732 1.1825046 1.2013447 1.2696043 1.2841360 1.3117848 1.4865418 1.5216647 1.6038333 1.6161835 1.6893477 1.7123565 1.7367068 1.7681420 1.8478743 1.8534629 1.9126564 1.9655224 1.9673176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43876 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446534 -3.2446499 -3.2397174 -3.2397156 -3.2142340 -3.2142299 -1.9875832 -1.9875383 -1.9837982 -1.9837409 -1.9834813 -1.9834026 -1.9814679 -1.9814663 -1.9778637 -1.9778108 -1.9776902 -1.9776550 -1.9773018 -1.9771950 -1.9767030 -1.9765854 -1.9747029 -1.9746422 -1.9730843 -1.9730567 -0.3673675 -0.3306136 -0.1649338 -0.1644683 0.1591001 0.1657448 0.3936966 0.4494685 0.4592847 0.4677419 0.5331487 0.5405523 0.5408072 0.5504739 0.5719610 0.5858506 0.6084109 0.6101037 0.8337131 0.8580874 0.8984103 0.9092919 0.9096256 0.9592751 1.0404354 1.0596884 1.1394804 1.1819328 1.2018366 1.2689997 1.2843175 1.3115171 1.4867999 1.5213707 1.6038577 1.6160038 1.6898402 1.7131048 1.7364056 1.7684480 1.8487756 1.8530392 1.9117830 1.9645401 1.9678774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.43976 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252585 -5.7252561 -3.2446534 -3.2446499 -3.2397175 -3.2397156 -3.2142339 -3.2142300 -1.9875827 -1.9875387 -1.9837975 -1.9837417 -1.9834813 -1.9834025 -1.9814673 -1.9814667 -1.9778634 -1.9778111 -1.9776897 -1.9776556 -1.9773015 -1.9771957 -1.9767021 -1.9765859 -1.9747023 -1.9746427 -1.9730836 -1.9730574 -0.3670890 -0.3309314 -0.1649253 -0.1644633 0.1590657 0.1655996 0.3943817 0.4494931 0.4592630 0.4673709 0.5332694 0.5405483 0.5407998 0.5502952 0.5721016 0.5857580 0.6084211 0.6100869 0.8341808 0.8582155 0.8982071 0.9091670 0.9096913 0.9588741 1.0405718 1.0595274 1.1395918 1.1813644 1.2023295 1.2683959 1.2844996 1.3112502 1.4870586 1.5210766 1.6038833 1.6158254 1.6903303 1.7138526 1.7361039 1.7687413 1.8496780 1.8526313 1.9109102 1.9635580 1.9684379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44076 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252561 -3.2446534 -3.2446499 -3.2397175 -3.2397155 -3.2142339 -3.2142300 -1.9875822 -1.9875391 -1.9837968 -1.9837424 -1.9834814 -1.9834025 -1.9814671 -1.9814667 -1.9778630 -1.9778114 -1.9776891 -1.9776562 -1.9773012 -1.9771963 -1.9767012 -1.9765864 -1.9747017 -1.9746433 -1.9730829 -1.9730581 -0.3668100 -0.3312490 -0.1649168 -0.1644586 0.1590328 0.1654559 0.3950658 0.4495140 0.4592407 0.4669998 0.5333903 0.5405445 0.5407924 0.5501172 0.5722417 0.5856652 0.6084314 0.6100701 0.8346485 0.8583432 0.8980044 0.9087099 0.9100910 0.9584724 1.0407091 1.0593663 1.1397074 1.1807992 1.2028235 1.2677929 1.2846825 1.3109841 1.4873180 1.5207824 1.6039099 1.6156484 1.6908180 1.7145999 1.7358018 1.7690216 1.8505813 1.8522396 1.9100380 1.9625761 1.9689991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44177 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446534 -3.2446499 -3.2397175 -3.2397155 -3.2142339 -3.2142300 -1.9875816 -1.9875395 -1.9837961 -1.9837432 -1.9834814 -1.9834024 -1.9814675 -1.9814661 -1.9778626 -1.9778117 -1.9776886 -1.9776568 -1.9773009 -1.9771970 -1.9767003 -1.9765869 -1.9747010 -1.9746439 -1.9730822 -1.9730587 -0.3665305 -0.3315665 -0.1649083 -0.1644540 0.1590012 0.1653137 0.3957489 0.4495312 0.4592177 0.4666288 0.5335112 0.5405408 0.5407851 0.5499400 0.5723813 0.5855720 0.6084417 0.6100534 0.8351159 0.8584703 0.8978023 0.9082542 0.9104912 0.9580701 1.0408472 1.0592050 1.1398270 1.1802374 1.2033184 1.2671906 1.2848659 1.3107188 1.4875779 1.5204881 1.6039377 1.6154727 1.6913032 1.7153466 1.7354993 1.7692883 1.8514856 1.8518645 1.9091667 1.9615945 1.9695608 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44277 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446534 -3.2446499 -3.2397176 -3.2397154 -3.2142338 -3.2142301 -1.9875811 -1.9875399 -1.9837954 -1.9837439 -1.9834814 -1.9834024 -1.9814679 -1.9814655 -1.9778622 -1.9778120 -1.9776880 -1.9776574 -1.9773006 -1.9771976 -1.9766995 -1.9765874 -1.9747004 -1.9746445 -1.9730815 -1.9730594 -0.3662507 -0.3318839 -0.1648998 -0.1644496 0.1589711 0.1651730 0.3964308 0.4495442 0.4591941 0.4662584 0.5336322 0.5405371 0.5407779 0.5497636 0.5725203 0.5854787 0.6084521 0.6100367 0.8355831 0.8585966 0.8976008 0.9078001 0.9108916 0.9576672 1.0409862 1.0590436 1.1399508 1.1796790 1.2038144 1.2665892 1.2850500 1.3104543 1.4878383 1.5201937 1.6039665 1.6152984 1.6917861 1.7160926 1.7351966 1.7695410 1.8515065 1.8523909 1.9082962 1.9606132 1.9701230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5380.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44378 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446534 -3.2446499 -3.2397176 -3.2397154 -3.2142338 -3.2142301 -1.9875805 -1.9875403 -1.9837947 -1.9837447 -1.9834815 -1.9834023 -1.9814683 -1.9814649 -1.9778618 -1.9778123 -1.9776875 -1.9776580 -1.9773003 -1.9771982 -1.9766986 -1.9765879 -1.9746998 -1.9746451 -1.9730808 -1.9730600 -0.3659703 -0.3322010 -0.1648912 -0.1644454 0.1589423 0.1650339 0.3971117 0.4495527 0.4591699 0.4658887 0.5337534 0.5405335 0.5407708 0.5495879 0.5726588 0.5853850 0.6084626 0.6100200 0.8360499 0.8587222 0.8974001 0.9073478 0.9112925 0.9572638 1.0411258 1.0588821 1.1400787 1.1791239 1.2043113 1.2659885 1.2852348 1.3101906 1.4880994 1.5198992 1.6039965 1.6151255 1.6922666 1.7168377 1.7348935 1.7697793 1.8511660 1.8532971 1.9074266 1.9596322 1.9706859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44478 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446533 -3.2446499 -3.2397176 -3.2397154 -3.2142338 -3.2142301 -1.9875800 -1.9875407 -1.9837939 -1.9837455 -1.9834815 -1.9834023 -1.9814686 -1.9814643 -1.9778614 -1.9778126 -1.9776869 -1.9776586 -1.9772999 -1.9771989 -1.9766977 -1.9765884 -1.9746991 -1.9746457 -1.9730801 -1.9730606 -0.3656895 -0.3325180 -0.1648826 -0.1644414 0.1589150 0.1648962 0.3977914 0.4495565 0.4591451 0.4655201 0.5338747 0.5405301 0.5407638 0.5494130 0.5727968 0.5852911 0.6084731 0.6100034 0.8365164 0.8588468 0.8972000 0.9068974 0.9116937 0.9568598 1.0412663 1.0587204 1.1402108 1.1785721 1.2048093 1.2653887 1.2854202 1.3099277 1.4883610 1.5196046 1.6040277 1.6149539 1.6927448 1.7175818 1.7345904 1.7700027 1.8508433 1.8542043 1.9065580 1.9586516 1.9712494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44578 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252584 -5.7252562 -3.2446533 -3.2446499 -3.2397176 -3.2397153 -3.2142337 -3.2142302 -1.9875795 -1.9875411 -1.9837932 -1.9837462 -1.9834815 -1.9834022 -1.9814690 -1.9814637 -1.9778611 -1.9778129 -1.9776864 -1.9776592 -1.9772996 -1.9771995 -1.9766968 -1.9765889 -1.9746985 -1.9746462 -1.9730793 -1.9730613 -0.3654083 -0.3328349 -0.1648741 -0.1644375 0.1588891 0.1647600 0.3984700 0.4495550 0.4591198 0.4651532 0.5339961 0.5405267 0.5407568 0.5492388 0.5729343 0.5851969 0.6084837 0.6099868 0.8369825 0.8589703 0.8970008 0.9064489 0.9120953 0.9564552 1.0414074 1.0585587 1.1403469 1.1780238 1.2053082 1.2647896 1.2856062 1.3096655 1.4886232 1.5193099 1.6040599 1.6147837 1.6932206 1.7183248 1.7342873 1.7702109 1.8505389 1.8551124 1.9056905 1.9576712 1.9718133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44679 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252562 -3.2446533 -3.2446499 -3.2397177 -3.2397153 -3.2142337 -3.2142302 -1.9875789 -1.9875416 -1.9837925 -1.9837470 -1.9834815 -1.9834021 -1.9814694 -1.9814631 -1.9778607 -1.9778132 -1.9776858 -1.9776598 -1.9772993 -1.9772001 -1.9766960 -1.9765895 -1.9746979 -1.9746468 -1.9730786 -1.9730619 -0.3651266 -0.3331516 -0.1648655 -0.1644339 0.1588647 0.1646254 0.3991475 0.4495480 0.4590939 0.4647881 0.5341177 0.5405234 0.5407500 0.5490654 0.5730713 0.5851025 0.6084944 0.6099702 0.8374480 0.8590925 0.8968025 0.9060026 0.9124973 0.9560501 1.0415493 1.0583968 1.1404872 1.1774788 1.2058082 1.2641914 1.2857929 1.3094042 1.4888859 1.5190152 1.6040933 1.6146148 1.6936940 1.7190663 1.7339843 1.7704034 1.8502532 1.8560215 1.9048240 1.9566911 1.9723779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8070.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44779 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252562 -3.2446533 -3.2446499 -3.2397177 -3.2397153 -3.2142336 -3.2142302 -1.9875784 -1.9875420 -1.9837918 -1.9837477 -1.9834815 -1.9834021 -1.9814698 -1.9814625 -1.9778603 -1.9778135 -1.9776853 -1.9776604 -1.9772989 -1.9772008 -1.9766951 -1.9765900 -1.9746973 -1.9746474 -1.9730779 -1.9730626 -0.3648444 -0.3334681 -0.1648570 -0.1644304 0.1588416 0.1644922 0.3998237 0.4495350 0.4590674 0.4644255 0.5342394 0.5405202 0.5407433 0.5488928 0.5732077 0.5850077 0.6085052 0.6099537 0.8379130 0.8592134 0.8966051 0.9055585 0.9128996 0.9556445 1.0416919 1.0582348 1.1406316 1.1769372 1.2063091 1.2635939 1.2859803 1.3091436 1.4891492 1.5187204 1.6041278 1.6144473 1.6941652 1.7198061 1.7336817 1.7705798 1.8499866 1.8569315 1.9039588 1.9557114 1.9729430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44880 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446533 -3.2446499 -3.2397177 -3.2397152 -3.2142336 -3.2142303 -1.9875779 -1.9875424 -1.9837910 -1.9837485 -1.9834816 -1.9834020 -1.9814702 -1.9814620 -1.9778599 -1.9778139 -1.9776847 -1.9776610 -1.9772986 -1.9772014 -1.9766942 -1.9765905 -1.9746966 -1.9746480 -1.9730772 -1.9730632 -0.3645618 -0.3337844 -0.1648484 -0.1644271 0.1588200 0.1643606 0.4004988 0.4495155 0.4590403 0.4640659 0.5343612 0.5405171 0.5407366 0.5487209 0.5733437 0.5849127 0.6085160 0.6099372 0.8383774 0.8593327 0.8964087 0.9051168 0.9133022 0.9552384 1.0418352 1.0580726 1.1407800 1.1763990 1.2068111 1.2629973 1.2861683 1.3088839 1.4894131 1.5184256 1.6041635 1.6142811 1.6946340 1.7205440 1.7333799 1.7707399 1.8497393 1.8578425 1.9030948 1.9547320 1.9735086 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.44980 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446533 -3.2446500 -3.2397178 -3.2397152 -3.2142336 -3.2142303 -1.9875773 -1.9875428 -1.9837903 -1.9837492 -1.9834816 -1.9834020 -1.9814706 -1.9814614 -1.9778595 -1.9778142 -1.9776841 -1.9776616 -1.9772983 -1.9772020 -1.9766934 -1.9765910 -1.9746960 -1.9746486 -1.9730765 -1.9730639 -0.3642788 -0.3341005 -0.1648399 -0.1644240 0.1587998 0.1642305 0.4011726 0.4494890 0.4590128 0.4637096 0.5344832 0.5405141 0.5407300 0.5485498 0.5734791 0.5848174 0.6085269 0.6099208 0.8388410 0.8594504 0.8962134 0.9046776 0.9137052 0.9548318 1.0419792 1.0579104 1.1409326 1.1758643 1.2073140 1.2624015 1.2863569 1.3086249 1.4896775 1.5181307 1.6042003 1.6141163 1.6951005 1.7212794 1.7330791 1.7708831 1.8495118 1.8587544 1.9022322 1.9537530 1.9740747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45080 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446533 -3.2446500 -3.2397178 -3.2397152 -3.2142335 -3.2142303 -1.9875768 -1.9875432 -1.9837896 -1.9837500 -1.9834816 -1.9834019 -1.9814710 -1.9814608 -1.9778591 -1.9778145 -1.9776836 -1.9776622 -1.9772979 -1.9772026 -1.9766925 -1.9765915 -1.9746954 -1.9746491 -1.9730758 -1.9730645 -0.3639953 -0.3344165 -0.1648313 -0.1644211 0.1587811 0.1641019 0.4018451 0.4494549 0.4589847 0.4633574 0.5346053 0.5405112 0.5407236 0.5483795 0.5736140 0.5847219 0.6085379 0.6099043 0.8393039 0.8595662 0.8960192 0.9042412 0.9141085 0.9544248 1.0421238 1.0577481 1.1410893 1.1753329 1.2078179 1.2618064 1.2865462 1.3083667 1.4899424 1.5178358 1.6042383 1.6139528 1.6955648 1.7220116 1.7327799 1.7710093 1.8493043 1.8596672 1.9013710 1.9527743 1.9746413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45181 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252583 -5.7252563 -3.2446532 -3.2446500 -3.2397178 -3.2397151 -3.2142335 -3.2142304 -1.9875762 -1.9875436 -1.9837888 -1.9837507 -1.9834816 -1.9834019 -1.9814714 -1.9814602 -1.9778587 -1.9778148 -1.9776830 -1.9776628 -1.9772976 -1.9772032 -1.9766916 -1.9765921 -1.9746947 -1.9746497 -1.9730750 -1.9730652 -0.3637114 -0.3347322 -0.1648228 -0.1644183 0.1587638 0.1639747 0.4025164 0.4494127 0.4589561 0.4630098 0.5347276 0.5405084 0.5407172 0.5482100 0.5737484 0.5846260 0.6085490 0.6098880 0.8397660 0.8596800 0.8958263 0.9038076 0.9145122 0.9540174 1.0422690 1.0575856 1.1412500 1.1748050 1.2083229 1.2612123 1.2867361 1.3081092 1.4902079 1.5175409 1.6042774 1.6137907 1.6960268 1.7227400 1.7324832 1.7711180 1.8491173 1.8605809 1.9005113 1.9517960 1.9752085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 848.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45281 0.00000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252563 -3.2446523 -3.2446499 -3.2397174 -3.2397151 -3.2142334 -3.2142303 -1.9875621 -1.9875412 -1.9837875 -1.9837397 -1.9834370 -1.9833929 -1.9814644 -1.9814353 -1.9778525 -1.9778038 -1.9776813 -1.9776441 -1.9772895 -1.9772030 -1.9766864 -1.9765922 -1.9746904 -1.9746500 -1.9730743 -1.9730656 -0.3634270 -0.3350477 -0.1648143 -0.1644157 0.1587479 0.1638492 0.4031864 0.4493630 0.4589272 0.4626681 0.5348507 0.5405200 0.5407110 0.5480423 0.5738826 0.5845299 0.6085618 0.6098746 0.8402284 0.8597927 0.8956349 0.9033790 0.9149176 0.9536121 1.0424153 1.0574240 1.1414148 1.1742805 1.2088290 1.2606192 1.2869273 1.3078564 1.4904758 1.5172467 1.6043221 1.6136302 1.6964899 1.7234649 1.7321903 1.7712099 1.8489567 1.8614958 1.8996532 1.9508229 1.9757813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 848.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45382 0.00000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252563 -3.2446523 -3.2446499 -3.2397174 -3.2397150 -3.2142333 -3.2142304 -1.9875616 -1.9875416 -1.9837868 -1.9837405 -1.9834370 -1.9833929 -1.9814648 -1.9814347 -1.9778521 -1.9778041 -1.9776807 -1.9776447 -1.9772892 -1.9772036 -1.9766856 -1.9765927 -1.9746898 -1.9746506 -1.9730736 -1.9730662 -0.3631422 -0.3353631 -0.1648058 -0.1644133 0.1587335 0.1637251 0.4038551 0.4493026 0.4588976 0.4623317 0.5349733 0.5405174 0.5407048 0.5478743 0.5740160 0.5844335 0.6085729 0.6098583 0.8406885 0.8599019 0.8954446 0.9029516 0.9153219 0.9532038 1.0425618 1.0572613 1.1415837 1.1737595 1.2093359 1.2600267 1.2871186 1.3076005 1.4907424 1.5169517 1.6043635 1.6134708 1.6969474 1.7241810 1.7319026 1.7712829 1.8488112 1.8624113 1.8987967 1.9498453 1.9763494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 848.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45482 0.00000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252563 -3.2446523 -3.2446499 -3.2397174 -3.2397150 -3.2142333 -3.2142304 -1.9875611 -1.9875420 -1.9837861 -1.9837412 -1.9834371 -1.9833929 -1.9814652 -1.9814341 -1.9778518 -1.9778044 -1.9776801 -1.9776453 -1.9772888 -1.9772043 -1.9766847 -1.9765932 -1.9746891 -1.9746511 -1.9730728 -1.9730669 -0.3628570 -0.3356783 -0.1647974 -0.1644111 0.1587205 0.1636025 0.4045224 0.4492320 0.4588675 0.4620019 0.5350961 0.5405148 0.5406987 0.5477070 0.5741489 0.5843367 0.6085842 0.6098420 0.8411475 0.8600086 0.8952558 0.9025276 0.9157266 0.9527951 1.0427088 1.0570986 1.1417567 1.1732419 1.2098438 1.2594350 1.2873104 1.3073453 1.4910095 1.5166568 1.6044061 1.6133127 1.6974028 1.7248873 1.7316230 1.7713376 1.8486868 1.8633278 1.8979419 1.9488681 1.9769179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3253.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45582 0.00000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252582 -5.7252564 -3.2446523 -3.2446499 -3.2397174 -3.2397150 -3.2142333 -3.2142304 -1.9875607 -1.9875425 -1.9837853 -1.9837419 -1.9834371 -1.9833928 -1.9814656 -1.9814336 -1.9778514 -1.9778047 -1.9776796 -1.9776459 -1.9772884 -1.9772049 -1.9766839 -1.9765938 -1.9746885 -1.9746517 -1.9730721 -1.9730675 -0.3625713 -0.3359932 -0.1647889 -0.1644090 0.1587089 0.1634814 0.4051883 0.4491506 0.4588370 0.4616795 0.5352190 0.5405124 0.5406927 0.5475405 0.5742812 0.5842397 0.6085955 0.6098258 0.8416053 0.8601125 0.8950686 0.9021072 0.9161315 0.9523860 1.0428565 1.0569357 1.1419337 1.1727278 1.2103527 1.2588441 1.2875030 1.3070909 1.4912771 1.5163619 1.6044498 1.6131560 1.6978559 1.7255790 1.7313563 1.7713740 1.8485836 1.8642451 1.8970889 1.9478913 1.9774869 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 848.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45683 0.00000 0.00000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252564 -3.2446523 -3.2446499 -3.2397175 -3.2397149 -3.2142332 -3.2142305 -1.9875602 -1.9875429 -1.9837846 -1.9837426 -1.9834372 -1.9833928 -1.9814660 -1.9814330 -1.9778510 -1.9778050 -1.9776790 -1.9776465 -1.9772881 -1.9772055 -1.9766831 -1.9765943 -1.9746879 -1.9746523 -1.9730714 -1.9730681 -0.3622852 -0.3363080 -0.1647805 -0.1644072 0.1586987 0.1633618 0.4058528 0.4490577 0.4588060 0.4613653 0.5353422 0.5405100 0.5406868 0.5473748 0.5744131 0.5841424 0.6086070 0.6098096 0.8420618 0.8602134 0.8948830 0.9016905 0.9165368 0.9519766 1.0430047 1.0567728 1.1421148 1.1722172 1.2108626 1.2582541 1.2876961 1.3068373 1.4915453 1.5160670 1.6044947 1.6130006 1.6983068 1.7262479 1.7311106 1.7713918 1.8485020 1.8651633 1.8962378 1.9469150 1.9780563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45783 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252564 -3.2446524 -3.2446500 -3.2397175 -3.2397160 -3.2142335 -3.2142308 -1.9875644 -1.9875443 -1.9838033 -1.9837435 -1.9834373 -1.9834328 -1.9814701 -1.9814399 -1.9778510 -1.9778063 -1.9776896 -1.9776477 -1.9772900 -1.9772452 -1.9766848 -1.9766155 -1.9746872 -1.9746546 -1.9731069 -1.9730691 -0.3619988 -0.3366226 -0.1647722 -0.1644055 0.1586900 0.1632437 0.4065141 0.4489495 0.4587743 0.4610597 0.5354621 0.5405077 0.5406775 0.5472059 0.5745426 0.5840374 0.6086165 0.6097918 0.8425170 0.8603112 0.8946968 0.9012760 0.9169421 0.9515663 1.0431533 1.0566096 1.1422999 1.1717093 1.2113731 1.2576636 1.2878894 1.3065831 1.4918137 1.5157718 1.6045408 1.6128449 1.6987555 1.7268785 1.7309008 1.7713901 1.8484409 1.8660781 1.8953885 1.9459388 1.9786256 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45884 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252564 -3.2446523 -3.2446500 -3.2397176 -3.2397160 -3.2142334 -3.2142309 -1.9875639 -1.9875447 -1.9838027 -1.9837442 -1.9834373 -1.9834328 -1.9814705 -1.9814393 -1.9778506 -1.9778066 -1.9776891 -1.9776484 -1.9772896 -1.9772459 -1.9766839 -1.9766161 -1.9746866 -1.9746552 -1.9731063 -1.9730697 -0.3617118 -0.3369369 -0.1647638 -0.1644039 0.1586828 0.1631272 0.4071757 0.4488313 0.4587425 0.4607639 0.5355857 0.5405055 0.5406718 0.5470417 0.5746735 0.5839395 0.6086281 0.6097757 0.8429707 0.8604057 0.8945148 0.9008673 0.9173480 0.9511562 1.0433026 1.0564465 1.1424890 1.1712056 1.2118849 1.2570752 1.2880839 1.3063310 1.4920829 1.5154770 1.6045880 1.6126922 1.6992021 1.7274433 1.7307553 1.7713703 1.8484024 1.8669981 1.8945415 1.9449633 1.9791959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.45984 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252564 -3.2446523 -3.2446500 -3.2397176 -3.2397160 -3.2142334 -3.2142309 -1.9875634 -1.9875452 -1.9838020 -1.9837449 -1.9834374 -1.9834328 -1.9814710 -1.9814387 -1.9778502 -1.9778069 -1.9776885 -1.9776490 -1.9772892 -1.9772465 -1.9766831 -1.9766166 -1.9746860 -1.9746558 -1.9731057 -1.9730704 -0.3614244 -0.3372511 -0.1647555 -0.1644026 0.1586770 0.1630121 0.4078358 0.4486993 0.4587102 0.4604785 0.5357094 0.5405035 0.5406661 0.5468782 0.5748039 0.5838414 0.6086397 0.6097596 0.8434228 0.8604966 0.8943347 0.9004630 0.9177542 0.9507457 1.0434524 1.0562833 1.1426822 1.1707054 1.2123977 1.2564877 1.2882790 1.3060796 1.4923526 1.5151822 1.6046364 1.6125409 1.6996466 1.7278917 1.7307242 1.7713316 1.8483857 1.8679190 1.8936966 1.9439882 1.9797667 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46084 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252565 -3.2446523 -3.2446501 -3.2397176 -3.2397159 -3.2142333 -3.2142309 -1.9875630 -1.9875456 -1.9838014 -1.9837456 -1.9834374 -1.9834328 -1.9814714 -1.9814381 -1.9778498 -1.9778072 -1.9776880 -1.9776496 -1.9772888 -1.9772471 -1.9766822 -1.9766172 -1.9746853 -1.9746564 -1.9731051 -1.9730710 -0.3611366 -0.3375650 -0.1647472 -0.1644014 0.1586726 0.1628986 0.4084944 0.4485529 0.4586776 0.4602041 0.5358333 0.5405015 0.5406606 0.5467155 0.5749339 0.5837429 0.6086514 0.6097436 0.8438733 0.8605836 0.8941567 0.9000633 0.9181607 0.9503350 1.0436028 1.0561201 1.1428795 1.1702088 1.2129115 1.2559010 1.2884748 1.3058290 1.4926229 1.5148875 1.6046860 1.6123909 1.7000889 1.7281612 1.7308698 1.7712739 1.8483907 1.8688407 1.8928540 1.9430136 1.9803378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46185 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252581 -5.7252565 -3.2446523 -3.2446501 -3.2397177 -3.2397159 -3.2142333 -3.2142310 -1.9875625 -1.9875460 -1.9838008 -1.9837463 -1.9834375 -1.9834328 -1.9814718 -1.9814376 -1.9778494 -1.9778076 -1.9776874 -1.9776502 -1.9772884 -1.9772478 -1.9766814 -1.9766178 -1.9746847 -1.9746570 -1.9731045 -1.9730716 -0.3608484 -0.3378787 -0.1647390 -0.1644004 0.1586697 0.1627866 0.4091515 0.4483914 0.4586446 0.4599414 0.5359574 0.5404996 0.5406551 0.5465535 0.5750633 0.5836441 0.6086631 0.6097276 0.8443220 0.8606667 0.8939808 0.8996683 0.9185676 0.9499239 1.0437536 1.0559568 1.1430808 1.1697156 1.2134263 1.2553152 1.2886712 1.3055792 1.4928936 1.5145928 1.6047368 1.6122422 1.7005291 1.7282295 1.7312145 1.7711973 1.8484174 1.8697633 1.8920137 1.9420394 1.9809093 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46285 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252565 -3.2446523 -3.2446501 -3.2397177 -3.2397159 -3.2142333 -3.2142310 -1.9875621 -1.9875465 -1.9838001 -1.9837470 -1.9834375 -1.9834328 -1.9814722 -1.9814370 -1.9778490 -1.9778079 -1.9776869 -1.9776508 -1.9772880 -1.9772484 -1.9766805 -1.9766184 -1.9746841 -1.9746576 -1.9731039 -1.9730722 -0.3605598 -0.3381921 -0.1647308 -0.1643996 0.1586683 0.1626761 0.4098070 0.4482144 0.4586112 0.4596910 0.5360818 0.5404978 0.5406498 0.5463923 0.5751923 0.5835450 0.6086749 0.6097116 0.8447687 0.8607455 0.8938072 0.8992784 0.9189747 0.9495126 1.0439050 1.0557935 1.1432861 1.1692260 1.2139421 1.2547302 1.2888683 1.3053301 1.4931648 1.5142983 1.6047888 1.6120949 1.7009673 1.7281426 1.7317121 1.7711017 1.8484659 1.8706868 1.8911758 1.9410656 1.9814813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 858.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46386 0.00000 0.00000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252565 -3.2446523 -3.2446501 -3.2397177 -3.2397158 -3.2142332 -3.2142310 -1.9875616 -1.9875469 -1.9837995 -1.9837477 -1.9834376 -1.9834328 -1.9814727 -1.9814364 -1.9778486 -1.9778082 -1.9776864 -1.9776514 -1.9772877 -1.9772490 -1.9766797 -1.9766190 -1.9746834 -1.9746581 -1.9731033 -1.9730729 -0.3602707 -0.3385054 -0.1647227 -0.1643989 0.1586683 0.1625671 0.4104608 0.4480213 0.4585774 0.4594533 0.5362064 0.5404961 0.5406445 0.5462318 0.5753207 0.5834455 0.6086868 0.6096957 0.8452134 0.8608197 0.8936360 0.8988937 0.9193821 0.9491010 1.0440568 1.0556301 1.1434954 1.1687400 1.2144588 1.2541461 1.2890661 1.3050818 1.4934366 1.5140037 1.6048419 1.6119489 1.7014033 1.7279619 1.7323011 1.7709871 1.8485359 1.8716111 1.8903405 1.9400924 1.9820536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46486 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252568 -3.2446524 -3.2446516 -3.2397178 -3.2397175 -3.2142337 -3.2142316 -1.9875661 -1.9875479 -1.9837992 -1.9837512 -1.9834378 -1.9834335 -1.9815040 -1.9814731 -1.9778584 -1.9778324 -1.9776915 -1.9776521 -1.9772873 -1.9772503 -1.9766874 -1.9766198 -1.9747164 -1.9746630 -1.9731074 -1.9730752 -0.3599813 -0.3388186 -0.1647146 -0.1643984 0.1586696 0.1624595 0.4111107 0.4478117 0.4585432 0.4592284 0.5363311 0.5404937 0.5406212 0.5460703 0.5754470 0.5833424 0.6086913 0.6096758 0.8456556 0.8608879 0.8934657 0.8985138 0.9197878 0.9486888 1.0442090 1.0554663 1.1437087 1.1682566 1.2149765 1.2535608 1.2892644 1.3048341 1.4937087 1.5137093 1.6048961 1.6118012 1.7018352 1.7277282 1.7329365 1.7708526 1.8486265 1.8725352 1.8895078 1.9391195 1.9826229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46586 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252568 -3.2446524 -3.2446516 -3.2397178 -3.2397175 -3.2142337 -3.2142316 -1.9875657 -1.9875483 -1.9837985 -1.9837519 -1.9834378 -1.9834335 -1.9815035 -1.9814735 -1.9778581 -1.9778328 -1.9776910 -1.9776527 -1.9772869 -1.9772509 -1.9766865 -1.9766204 -1.9747158 -1.9746636 -1.9731068 -1.9730758 -0.3596914 -0.3391314 -0.1647066 -0.1643981 0.1586725 0.1623535 0.4117612 0.4475854 0.4585088 0.4590173 0.5364562 0.5404922 0.5406161 0.5459113 0.5755745 0.5832423 0.6087033 0.6096599 0.8460959 0.8609523 0.8932997 0.8981403 0.9201958 0.9482767 1.0443617 1.0553028 1.1439260 1.1677776 1.2154952 1.2529784 1.2894635 1.3045873 1.4939814 1.5134150 1.6049516 1.6116579 1.7022671 1.7274637 1.7336045 1.7707006 1.8487395 1.8734612 1.8886778 1.9381471 1.9831959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46687 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252568 -3.2446523 -3.2446516 -3.2397178 -3.2397175 -3.2142336 -3.2142317 -1.9875652 -1.9875488 -1.9837978 -1.9837526 -1.9834378 -1.9834335 -1.9815031 -1.9814740 -1.9778577 -1.9778331 -1.9776904 -1.9776533 -1.9772865 -1.9772515 -1.9766857 -1.9766210 -1.9747151 -1.9746642 -1.9731062 -1.9730764 -0.3594011 -0.3394439 -0.1646986 -0.1643979 0.1586769 0.1622491 0.4124101 0.4473423 0.4584741 0.4588198 0.5365814 0.5404908 0.5406110 0.5457530 0.5757016 0.5831420 0.6087154 0.6096441 0.8465338 0.8610115 0.8931365 0.8977728 0.9206040 0.9478644 1.0445149 1.0551392 1.1441474 1.1673022 1.2160148 1.2523969 1.2896632 1.3043412 1.4942546 1.5131208 1.6050084 1.6115159 1.7026970 1.7271800 1.7342889 1.7705301 1.8488737 1.8743880 1.8878507 1.9371753 1.9837693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8212.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46787 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252568 -3.2446523 -3.2446516 -3.2397179 -3.2397174 -3.2142336 -3.2142317 -1.9875648 -1.9875492 -1.9837972 -1.9837533 -1.9834379 -1.9834335 -1.9815026 -1.9814744 -1.9778573 -1.9778335 -1.9776899 -1.9776539 -1.9772861 -1.9772521 -1.9766849 -1.9766216 -1.9747145 -1.9746648 -1.9731056 -1.9730771 -0.3591104 -0.3397562 -0.1646907 -0.1643980 0.1586828 0.1621461 0.4130573 0.4470824 0.4584392 0.4586359 0.5367070 0.5404894 0.5406061 0.5455954 0.5758281 0.5830413 0.6087275 0.6096284 0.8469691 0.8610652 0.8929762 0.8974116 0.9210125 0.9474518 1.0446685 1.0549757 1.1443727 1.1668303 1.2165355 1.2518162 1.2898636 1.3040958 1.4945283 1.5128267 1.6050663 1.6113752 1.7031249 1.7268835 1.7349834 1.7703412 1.8490288 1.8753157 1.8870265 1.9362039 1.9843430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46888 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252580 -5.7252569 -3.2446523 -3.2446516 -3.2397179 -3.2397174 -3.2142336 -3.2142317 -1.9875643 -1.9875497 -1.9837965 -1.9837541 -1.9834379 -1.9834335 -1.9815022 -1.9814748 -1.9778569 -1.9778339 -1.9776894 -1.9776545 -1.9772857 -1.9772527 -1.9766841 -1.9766222 -1.9747139 -1.9746654 -1.9731050 -1.9730777 -0.3588192 -0.3400683 -0.1646828 -0.1643981 0.1586901 0.1620447 0.4137026 0.4468057 0.4584040 0.4584655 0.5368328 0.5404882 0.5406012 0.5454386 0.5759542 0.5829403 0.6087398 0.6096127 0.8474017 0.8611131 0.8928190 0.8970568 0.9214213 0.9470390 1.0448225 1.0548120 1.1446020 1.1663621 1.2170571 1.2512363 1.2900646 1.3038512 1.4948024 1.5125327 1.6051254 1.6112359 1.7035508 1.7265782 1.7356839 1.7701342 1.8492048 1.8762443 1.8862053 1.9352330 1.9849171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.46988 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252569 -3.2446523 -3.2446516 -3.2397179 -3.2397174 -3.2142335 -3.2142318 -1.9875639 -1.9875501 -1.9837959 -1.9837548 -1.9834379 -1.9834334 -1.9815017 -1.9814753 -1.9778566 -1.9778342 -1.9776889 -1.9776551 -1.9772853 -1.9772533 -1.9766833 -1.9766228 -1.9747133 -1.9746660 -1.9731044 -1.9730783 -0.3585277 -0.3403801 -0.1646750 -0.1643985 0.1586988 0.1619448 0.4143462 0.4465125 0.4583084 0.4583686 0.5369588 0.5404871 0.5405964 0.5452824 0.5760798 0.5828390 0.6087520 0.6095970 0.8478315 0.8611548 0.8926650 0.8967089 0.9218303 0.9466260 1.0449769 1.0546484 1.1448353 1.1658974 1.2175797 1.2506574 1.2902663 1.3036073 1.4950771 1.5122388 1.6051857 1.6110979 1.7039747 1.7262663 1.7363881 1.7699093 1.8494013 1.8771736 1.8853874 1.9342627 1.9854915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47088 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252569 -3.2446523 -3.2446516 -3.2397179 -3.2397173 -3.2142335 -3.2142318 -1.9875634 -1.9875505 -1.9837952 -1.9837555 -1.9834380 -1.9834334 -1.9815013 -1.9814757 -1.9778562 -1.9778346 -1.9776883 -1.9776557 -1.9772849 -1.9772539 -1.9766825 -1.9766234 -1.9747127 -1.9746666 -1.9731038 -1.9730790 -0.3582358 -0.3406916 -0.1646673 -0.1643990 0.1587090 0.1618463 0.4149880 0.4462032 0.4581643 0.4583329 0.5370851 0.5404861 0.5405918 0.5451270 0.5762049 0.5827374 0.6087644 0.6095814 0.8482582 0.8611903 0.8925145 0.8963679 0.9222395 0.9462129 1.0451316 1.0544847 1.1450726 1.1654363 1.2181032 1.2500793 1.2904686 1.3033642 1.4953522 1.5119451 1.6052473 1.6109612 1.7043967 1.7259494 1.7370944 1.7696667 1.8496181 1.8781038 1.8845727 1.9332928 1.9860662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47189 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252569 -3.2446523 -3.2446516 -3.2397180 -3.2397173 -3.2142334 -3.2142318 -1.9875630 -1.9875510 -1.9837945 -1.9837562 -1.9834380 -1.9834334 -1.9815008 -1.9814761 -1.9778558 -1.9778350 -1.9776878 -1.9776563 -1.9772845 -1.9772545 -1.9766817 -1.9766241 -1.9747121 -1.9746672 -1.9731031 -1.9730796 -0.3579435 -0.3410029 -0.1646596 -0.1643997 0.1587207 0.1617494 0.4156278 0.4458781 0.4580329 0.4582971 0.5372117 0.5404851 0.5405872 0.5449723 0.5763295 0.5826354 0.6087768 0.6095658 0.8486818 0.8612190 0.8923674 0.8960343 0.9226491 0.9457996 1.0452868 1.0543210 1.1453138 1.1649787 1.2186278 1.2495021 1.2906716 1.3031218 1.4956277 1.5116515 1.6053100 1.6108259 1.7048167 1.7256283 1.7378016 1.7694068 1.8498548 1.8790348 1.8837614 1.9323235 1.9866411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47289 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252569 -3.2446523 -3.2446517 -3.2397180 -3.2397173 -3.2142334 -3.2142319 -1.9875626 -1.9875514 -1.9837939 -1.9837569 -1.9834380 -1.9834334 -1.9815004 -1.9814765 -1.9778555 -1.9778354 -1.9776873 -1.9776569 -1.9772840 -1.9772551 -1.9766809 -1.9766247 -1.9747115 -1.9746677 -1.9731025 -1.9730802 -0.3576507 -0.3413139 -0.1646520 -0.1644005 0.1587339 0.1616540 0.4162658 0.4455377 0.4579135 0.4582610 0.5373386 0.5404843 0.5405827 0.5448183 0.5764537 0.5825331 0.6087893 0.6095503 0.8491020 0.8612409 0.8922242 0.8957082 0.9230588 0.9453861 1.0454424 1.0541572 1.1455590 1.1645248 1.2191532 1.2489257 1.2908753 1.3028801 1.4959038 1.5113581 1.6053740 1.6106918 1.7052347 1.7253039 1.7385089 1.7691298 1.8501112 1.8799666 1.8829536 1.9313546 1.9872164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47390 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252569 -3.2446523 -3.2446517 -3.2397180 -3.2397172 -3.2142334 -3.2142319 -1.9875621 -1.9875518 -1.9837932 -1.9837576 -1.9834380 -1.9834334 -1.9814999 -1.9814770 -1.9778551 -1.9778357 -1.9776868 -1.9776575 -1.9772836 -1.9772557 -1.9766801 -1.9766253 -1.9747108 -1.9746683 -1.9731019 -1.9730809 -0.3573576 -0.3416247 -0.1646445 -0.1644015 0.1587485 0.1615602 0.4169018 0.4451826 0.4578057 0.4582248 0.5374657 0.5404835 0.5405783 0.5446649 0.5765774 0.5824305 0.6088018 0.6095348 0.8495187 0.8612556 0.8920848 0.8953900 0.9234688 0.9449724 1.0455983 1.0539935 1.1458082 1.1640745 1.2196797 1.2483503 1.2910796 1.3026391 1.4961802 1.5110648 1.6054391 1.6105591 1.7056509 1.7249765 1.7392158 1.7688360 1.8503868 1.8808992 1.8821495 1.9303863 1.9877919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47490 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252579 -5.7252570 -3.2446523 -3.2446517 -3.2397181 -3.2397172 -3.2142333 -3.2142319 -1.9875617 -1.9875523 -1.9837926 -1.9837583 -1.9834381 -1.9834334 -1.9814995 -1.9814774 -1.9778547 -1.9778361 -1.9776862 -1.9776581 -1.9772832 -1.9772563 -1.9766793 -1.9766259 -1.9747102 -1.9746689 -1.9731013 -1.9730815 -0.3570641 -0.3419352 -0.1646370 -0.1644027 0.1587646 0.1614678 0.4175359 0.4448135 0.4577090 0.4581885 0.5375932 0.5404829 0.5405740 0.5445123 0.5767007 0.5823275 0.6088144 0.6095194 0.8499317 0.8612628 0.8919495 0.8950799 0.9238791 0.9445586 1.0457545 1.0538297 1.1460613 1.1636279 1.2202071 1.2477757 1.2912846 1.3023989 1.4964572 1.5107717 1.6055055 1.6104277 1.7060651 1.7246467 1.7399218 1.7685258 1.8506814 1.8813492 1.8818326 1.9294186 1.9883677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47590 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446517 -3.2397181 -3.2397172 -3.2142333 -3.2142320 -1.9875612 -1.9875527 -1.9837919 -1.9837590 -1.9834381 -1.9834334 -1.9814990 -1.9814778 -1.9778543 -1.9778365 -1.9776857 -1.9776587 -1.9772828 -1.9772569 -1.9766785 -1.9766265 -1.9747096 -1.9746695 -1.9731007 -1.9730821 -0.3567702 -0.3422455 -0.1646296 -0.1644040 0.1587822 0.1613769 0.4181679 0.4444308 0.4576227 0.4581521 0.5377209 0.5404823 0.5405698 0.5443603 0.5768235 0.5822242 0.6088271 0.6095040 0.8503408 0.8612622 0.8918186 0.8947782 0.9242895 0.9441447 1.0459111 1.0536660 1.1463184 1.1631848 1.2207355 1.2472020 1.2914902 1.3021594 1.4967345 1.5104787 1.6055731 1.6102977 1.7064775 1.7243145 1.7406265 1.7681996 1.8509946 1.8805528 1.8827668 1.9284514 1.9889437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47691 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446517 -3.2397181 -3.2397171 -3.2142333 -3.2142320 -1.9875608 -1.9875532 -1.9837912 -1.9837597 -1.9834381 -1.9834333 -1.9814986 -1.9814783 -1.9778540 -1.9778368 -1.9776852 -1.9776592 -1.9772823 -1.9772575 -1.9766777 -1.9766272 -1.9747090 -1.9746701 -1.9731000 -1.9730827 -0.3564759 -0.3425554 -0.1646223 -0.1644055 0.1588012 0.1612876 0.4187978 0.4440353 0.4575461 0.4581156 0.5378490 0.5404819 0.5405657 0.5442090 0.5769459 0.5821206 0.6088398 0.6094887 0.8507458 0.8612537 0.8916921 0.8944852 0.9247002 0.9437307 1.0460680 1.0535022 1.1465794 1.1627454 1.2212648 1.2466291 1.2916965 1.3019206 1.4970124 1.5101860 1.6056420 1.6101689 1.7068880 1.7239802 1.7413296 1.7678576 1.8513260 1.8797604 1.8837019 1.9274847 1.9895200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47791 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446517 -3.2397181 -3.2397171 -3.2142332 -3.2142321 -1.9875603 -1.9875536 -1.9837906 -1.9837604 -1.9834381 -1.9834333 -1.9814981 -1.9814787 -1.9778536 -1.9778372 -1.9776846 -1.9776598 -1.9772819 -1.9772580 -1.9766769 -1.9766278 -1.9747084 -1.9746707 -1.9730994 -1.9730834 -0.3561812 -0.3428651 -0.1646151 -0.1644071 0.1588217 0.1611997 0.4194257 0.4436276 0.4574787 0.4580791 0.5379774 0.5404815 0.5405617 0.5440584 0.5770678 0.5820166 0.6088526 0.6094734 0.8511465 0.8612369 0.8915703 0.8942010 0.9251111 0.9433165 1.0462252 1.0533385 1.1468444 1.1623096 1.2217951 1.2460572 1.2919035 1.3016826 1.4972906 1.5098934 1.6057120 1.6100415 1.7072967 1.7236440 1.7420307 1.7675003 1.8516751 1.8789722 1.8846377 1.9265186 1.9900965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47892 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446517 -3.2397182 -3.2397171 -3.2142332 -3.2142321 -1.9875599 -1.9875541 -1.9837899 -1.9837611 -1.9834382 -1.9834333 -1.9814977 -1.9814791 -1.9778532 -1.9778376 -1.9776841 -1.9776604 -1.9772815 -1.9772586 -1.9766761 -1.9766284 -1.9747078 -1.9746713 -1.9730988 -1.9730840 -0.3558861 -0.3431746 -0.1646079 -0.1644089 0.1588437 0.1611134 0.4200513 0.4432084 0.4574199 0.4580426 0.5381061 0.5404812 0.5405578 0.5439084 0.5771892 0.5819123 0.6088655 0.6094581 0.8515427 0.8612115 0.8914533 0.8939261 0.9255223 0.9429023 1.0463828 1.0531747 1.1471133 1.1618775 1.2223264 1.2454861 1.2921111 1.3014452 1.4975693 1.5096009 1.6057833 1.6099154 1.7077035 1.7233059 1.7427297 1.7671281 1.8520417 1.8781884 1.8855742 1.9255530 1.9906732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.47992 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446517 -3.2397182 -3.2397170 -3.2142332 -3.2142321 -1.9875594 -1.9875545 -1.9837892 -1.9837618 -1.9834382 -1.9834333 -1.9814972 -1.9814796 -1.9778528 -1.9778379 -1.9776835 -1.9776610 -1.9772810 -1.9772592 -1.9766753 -1.9766291 -1.9747072 -1.9746719 -1.9730982 -1.9730846 -0.3555907 -0.3434837 -0.1646009 -0.1644109 0.1588672 0.1610286 0.4206748 0.4427781 0.4573690 0.4580060 0.5382351 0.5404811 0.5405540 0.5437591 0.5773102 0.5818076 0.6088784 0.6094429 0.8519342 0.8611773 0.8913415 0.8936605 0.9259336 0.9424879 1.0465406 1.0530110 1.1473861 1.1614491 1.2228586 1.2449160 1.2923194 1.3012086 1.4978484 1.5093087 1.6058558 1.6097906 1.7081085 1.7229661 1.7434263 1.7667413 1.8524253 1.8774090 1.8865116 1.9245880 1.9912501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48092 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252578 -5.7252570 -3.2446522 -3.2446518 -3.2397182 -3.2397170 -3.2142331 -3.2142322 -1.9875590 -1.9875549 -1.9837886 -1.9837625 -1.9834382 -1.9834333 -1.9814968 -1.9814800 -1.9778525 -1.9778383 -1.9776830 -1.9776616 -1.9772806 -1.9772598 -1.9766746 -1.9766297 -1.9747066 -1.9746724 -1.9730975 -1.9730852 -0.3552948 -0.3437926 -0.1645939 -0.1644130 0.1588921 0.1609453 0.4212960 0.4423376 0.4573255 0.4579695 0.5383645 0.5404810 0.5405503 0.5436105 0.5774308 0.5817026 0.6088914 0.6094278 0.8523208 0.8611341 0.8912351 0.8934045 0.9263451 0.9420735 1.0466988 1.0528473 1.1476628 1.1610243 1.2233918 1.2443467 1.2925284 1.3009727 1.4981280 1.5090167 1.6059296 1.6096671 1.7085117 1.7226246 1.7441204 1.7663403 1.8528254 1.8766344 1.8874497 1.9236236 1.9918272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48193 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446522 -3.2446518 -3.2397183 -3.2397170 -3.2142331 -3.2142322 -1.9875586 -1.9875554 -1.9837879 -1.9837632 -1.9834382 -1.9834332 -1.9814963 -1.9814804 -1.9778521 -1.9778387 -1.9776825 -1.9776622 -1.9772801 -1.9772603 -1.9766738 -1.9766303 -1.9747059 -1.9746730 -1.9730969 -1.9730858 -0.3549986 -0.3441012 -0.1645871 -0.1644152 0.1589186 0.1608635 0.4219149 0.4418872 0.4572888 0.4579331 0.5384942 0.5404810 0.5405467 0.5434624 0.5775509 0.5815972 0.6089045 0.6094127 0.8527022 0.8610817 0.8911342 0.8931584 0.9267569 0.9416590 1.0468572 1.0526836 1.1479435 1.1606031 1.2239259 1.2437783 1.2927381 1.3007375 1.4984079 1.5087249 1.6060045 1.6095449 1.7089131 1.7222815 1.7448116 1.7659256 1.8532417 1.8758645 1.8883886 1.9226597 1.9924044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48293 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446522 -3.2446518 -3.2397183 -3.2397169 -3.2142330 -3.2142322 -1.9875581 -1.9875558 -1.9837872 -1.9837639 -1.9834382 -1.9834332 -1.9814959 -1.9814809 -1.9778517 -1.9778390 -1.9776819 -1.9776628 -1.9772797 -1.9772609 -1.9766730 -1.9766310 -1.9747053 -1.9746736 -1.9730963 -1.9730865 -0.3547020 -0.3444095 -0.1645803 -0.1644177 0.1589465 0.1607832 0.4225315 0.4414276 0.4572585 0.4578968 0.5386243 0.5404812 0.5405431 0.5433151 0.5776705 0.5814915 0.6089176 0.6093976 0.8530782 0.8610197 0.8910391 0.8929224 0.9271688 0.9412444 1.0470159 1.0525200 1.1482280 1.1601857 1.2244610 1.2432108 1.2929484 1.3005030 1.4986883 1.5084333 1.6060808 1.6094241 1.7093127 1.7219368 1.7454998 1.7654975 1.8536738 1.8750996 1.8893283 1.9216964 1.9929819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48394 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446522 -3.2446518 -3.2397183 -3.2397169 -3.2142330 -3.2142323 -1.9875577 -1.9875563 -1.9837865 -1.9837646 -1.9834382 -1.9834332 -1.9814954 -1.9814813 -1.9778513 -1.9778394 -1.9776814 -1.9776633 -1.9772792 -1.9772615 -1.9766722 -1.9766316 -1.9747047 -1.9746742 -1.9730957 -1.9730871 -0.3544050 -0.3447175 -0.1645736 -0.1644202 0.1589759 0.1607044 0.4231456 0.4409592 0.4572340 0.4578607 0.5387547 0.5404814 0.5405397 0.5431683 0.5777898 0.5813854 0.6089307 0.6093826 0.8534485 0.8609481 0.8909501 0.8926966 0.9275809 0.9408298 1.0471749 1.0523564 1.1485165 1.1597719 1.2249970 1.2426443 1.2931594 1.3002693 1.4989691 1.5081420 1.6061582 1.6093045 1.7097106 1.7215906 1.7461848 1.7650564 1.8541212 1.8743398 1.8902687 1.9207337 1.9935595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48494 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446521 -3.2446518 -3.2397183 -3.2397169 -3.2142330 -3.2142323 -1.9875572 -1.9875567 -1.9837859 -1.9837653 -1.9834383 -1.9834332 -1.9814950 -1.9814817 -1.9778510 -1.9778398 -1.9776808 -1.9776639 -1.9772788 -1.9772620 -1.9766714 -1.9766322 -1.9747041 -1.9746748 -1.9730950 -1.9730877 -0.3541077 -0.3450252 -0.1645670 -0.1644229 0.1590067 0.1606271 0.4237573 0.4404826 0.4572149 0.4578247 0.5388855 0.5404817 0.5405364 0.5430221 0.5779085 0.5812789 0.6089440 0.6093677 0.8538130 0.8608667 0.8908674 0.8924813 0.9279932 0.9404151 1.0473341 1.0521928 1.1488088 1.1593619 1.2255340 1.2420786 1.2933710 1.3000362 1.4992503 1.5078508 1.6062369 1.6091862 1.7101067 1.7212428 1.7468664 1.7646028 1.8545836 1.8735854 1.8912099 1.9197716 1.9941372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48594 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446521 -3.2446518 -3.2397184 -3.2397168 -3.2142329 -3.2142323 -1.9875571 -1.9875568 -1.9837852 -1.9837660 -1.9834383 -1.9834331 -1.9814945 -1.9814822 -1.9778506 -1.9778402 -1.9776803 -1.9776645 -1.9772783 -1.9772626 -1.9766706 -1.9766329 -1.9747035 -1.9746754 -1.9730944 -1.9730883 -0.3538099 -0.3453326 -0.1645605 -0.1644258 0.1590391 0.1605513 0.4243664 0.4399982 0.4572007 0.4577890 0.5390167 0.5404821 0.5405332 0.5428766 0.5780269 0.5811721 0.6089573 0.6093528 0.8541714 0.8607752 0.8907912 0.8922766 0.9284057 0.9400004 1.0474936 1.0520292 1.1491051 1.1589555 1.2260719 1.2415138 1.2935833 1.2998039 1.4995319 1.5075599 1.6063169 1.6090693 1.7105011 1.7208935 1.7475444 1.7641369 1.8550604 1.8728364 1.8921518 1.9188101 1.9947151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48695 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252571 -3.2446521 -3.2446518 -3.2397184 -3.2397168 -3.2142329 -3.2142324 -1.9875576 -1.9875563 -1.9837845 -1.9837667 -1.9834383 -1.9834331 -1.9814941 -1.9814826 -1.9778502 -1.9778405 -1.9776797 -1.9776651 -1.9772779 -1.9772631 -1.9766699 -1.9766335 -1.9747029 -1.9746760 -1.9730938 -1.9730889 -0.3535118 -0.3456397 -0.1645541 -0.1644288 0.1590729 0.1604771 0.4249729 0.4395063 0.4571911 0.4577535 0.5391482 0.5404826 0.5405300 0.5427317 0.5781448 0.5810649 0.6089706 0.6093379 0.8545234 0.8606735 0.8907218 0.8920825 0.9288183 0.9395857 1.0476533 1.0518658 1.1494052 1.1585528 1.2266108 1.2409499 1.2937963 1.2995723 1.4998138 1.5072693 1.6063980 1.6089537 1.7108938 1.7205427 1.7482186 1.7636592 1.8555513 1.8720932 1.8930945 1.9178492 1.9952930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48795 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252577 -5.7252572 -3.2446521 -3.2446518 -3.2397184 -3.2397168 -3.2142328 -3.2142324 -1.9875580 -1.9875559 -1.9837838 -1.9837674 -1.9834383 -1.9834331 -1.9814936 -1.9814830 -1.9778498 -1.9778409 -1.9776792 -1.9776657 -1.9772774 -1.9772637 -1.9766691 -1.9766342 -1.9747023 -1.9746766 -1.9730932 -1.9730895 -0.3532134 -0.3459465 -0.1645478 -0.1644320 0.1591082 0.1604043 0.4255768 0.4390075 0.4571856 0.4577184 0.5392802 0.5404832 0.5405270 0.5425873 0.5782623 0.5809574 0.6089840 0.6093231 0.8548688 0.8605616 0.8906594 0.8918993 0.9292311 0.9391709 1.0478133 1.0517024 1.1497092 1.1581539 1.2271506 1.2403869 1.2940100 1.2993413 1.5000962 1.5069789 1.6064805 1.6088393 1.7112848 1.7201905 1.7488889 1.7631702 1.8560560 1.8713558 1.8940379 1.9168890 1.9958711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48896 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446521 -3.2446519 -3.2397185 -3.2397167 -3.2142328 -3.2142324 -1.9875585 -1.9875555 -1.9837832 -1.9837681 -1.9834383 -1.9834330 -1.9814932 -1.9814835 -1.9778495 -1.9778413 -1.9776786 -1.9776662 -1.9772769 -1.9772642 -1.9766683 -1.9766348 -1.9747017 -1.9746771 -1.9730925 -1.9730902 -0.3529146 -0.3462531 -0.1645416 -0.1644353 0.1591450 0.1603330 0.4261780 0.4385019 0.4571840 0.4576837 0.5394125 0.5404839 0.5405240 0.5424436 0.5783794 0.5808495 0.6089975 0.6093084 0.8552072 0.8604393 0.8906044 0.8917271 0.9296441 0.9387562 1.0479734 1.0515390 1.1500171 1.1577586 1.2276914 1.2398248 1.2942244 1.2991111 1.5003790 1.5066887 1.6065642 1.6087263 1.7116741 1.7198367 1.7495549 1.7626701 1.8565739 1.8706246 1.8949821 1.9159293 1.9964493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.48996 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446521 -3.2446519 -3.2397185 -3.2397167 -3.2142328 -3.2142325 -1.9875589 -1.9875550 -1.9837825 -1.9837688 -1.9834383 -1.9834330 -1.9814927 -1.9814839 -1.9778491 -1.9778416 -1.9776781 -1.9776668 -1.9772765 -1.9772647 -1.9766675 -1.9766355 -1.9747011 -1.9746777 -1.9730919 -1.9730908 -0.3526154 -0.3465593 -0.1645355 -0.1644387 0.1591833 0.1602633 0.4267763 0.4379901 0.4571860 0.4576494 0.5395453 0.5404847 0.5405212 0.5423004 0.5784960 0.5807412 0.6090111 0.6092937 0.8555386 0.8603066 0.8905570 0.8915658 0.9300572 0.9383414 1.0481338 1.0513757 1.1503289 1.1573671 1.2282331 1.2392637 1.2944394 1.2988816 1.5006621 1.5063988 1.6066491 1.6086145 1.7120617 1.7194815 1.7502166 1.7621593 1.8571047 1.8698996 1.8959270 1.9149702 1.9970275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49096 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446521 -3.2446519 -3.2397185 -3.2397167 -3.2142327 -3.2142325 -1.9875594 -1.9875546 -1.9837818 -1.9837695 -1.9834383 -1.9834330 -1.9814923 -1.9814843 -1.9778487 -1.9778420 -1.9776775 -1.9776674 -1.9772760 -1.9772653 -1.9766668 -1.9766361 -1.9747004 -1.9746783 -1.9730914 -1.9730913 -0.3523158 -0.3468652 -0.1645296 -0.1644423 0.1592231 0.1601950 0.4273718 0.4374722 0.4571912 0.4576156 0.5396784 0.5404856 0.5405185 0.5421578 0.5786122 0.5806325 0.6090246 0.6092790 0.8558625 0.8601633 0.8905174 0.8914156 0.9304705 0.9379266 1.0482944 1.0512125 1.1506445 1.1569794 1.2287758 1.2387034 1.2946551 1.2986528 1.5009456 1.5061092 1.6067353 1.6085041 1.7124477 1.7191248 1.7508738 1.7616383 1.8576480 1.8691812 1.8968726 1.9140118 1.9976059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49197 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446521 -3.2446519 -3.2397186 -3.2397166 -3.2142327 -3.2142325 -1.9875598 -1.9875541 -1.9837811 -1.9837702 -1.9834383 -1.9834329 -1.9814918 -1.9814848 -1.9778484 -1.9778424 -1.9776770 -1.9776680 -1.9772755 -1.9772658 -1.9766660 -1.9766368 -1.9746998 -1.9746789 -1.9730920 -1.9730906 -0.3520159 -0.3471708 -0.1645237 -0.1644460 0.1592644 0.1601283 0.4279643 0.4369486 0.4571994 0.4575823 0.5398120 0.5404866 0.5405158 0.5420158 0.5787280 0.5805235 0.6090383 0.6092644 0.8561787 0.8600095 0.8904859 0.8912765 0.9308839 0.9375119 1.0484552 1.0510494 1.1509639 1.1565953 1.2293194 1.2381441 1.2948715 1.2984247 1.5012295 1.5058198 1.6068228 1.6083949 1.7128320 1.7187667 1.7515261 1.7611073 1.8582035 1.8684695 1.8978189 1.9130540 1.9981842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49297 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446521 -3.2446519 -3.2397186 -3.2397166 -3.2142327 -3.2142326 -1.9875603 -1.9875537 -1.9837805 -1.9837708 -1.9834383 -1.9834329 -1.9814914 -1.9814852 -1.9778480 -1.9778428 -1.9776764 -1.9776685 -1.9772750 -1.9772664 -1.9766652 -1.9766374 -1.9746992 -1.9746795 -1.9730926 -1.9730900 -0.3517157 -0.3474760 -0.1645179 -0.1644499 0.1593072 0.1600631 0.4285537 0.4364195 0.4572103 0.4575497 0.5399461 0.5404877 0.5405133 0.5418744 0.5788434 0.5804141 0.6090520 0.6092499 0.8564871 0.8598451 0.8904628 0.8911485 0.9312974 0.9370972 1.0486162 1.0508863 1.1512873 1.1562150 1.2298639 1.2375856 1.2950885 1.2981973 1.5015138 1.5055307 1.6069115 1.6082870 1.7132147 1.7184071 1.7521733 1.7605668 1.8587707 1.8677647 1.8987659 1.9120968 1.9987626 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 868.882 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49398 0.00000 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252576 -5.7252572 -3.2446520 -3.2446519 -3.2397186 -3.2397166 -3.2142326 -3.2142326 -1.9875607 -1.9875533 -1.9837798 -1.9837715 -1.9834383 -1.9834329 -1.9814910 -1.9814857 -1.9778476 -1.9778431 -1.9776759 -1.9776691 -1.9772745 -1.9772669 -1.9766644 -1.9766381 -1.9746986 -1.9746801 -1.9730932 -1.9730894 -0.3514151 -0.3477810 -0.1645123 -0.1644539 0.1593514 0.1599993 0.4291401 0.4358852 0.4572237 0.4575178 0.5400805 0.5404889 0.5405108 0.5417334 0.5789583 0.5803043 0.6090658 0.6092354 0.8567872 0.8596703 0.8904483 0.8910314 0.9317110 0.9366825 1.0487774 1.0507234 1.1516144 1.1558385 1.2304094 1.2370281 1.2953063 1.2979706 1.5017984 1.5052419 1.6070015 1.6081805 1.7135958 1.7180460 1.7528154 1.7600170 1.8593494 1.8670672 1.8997137 1.9111403 1.9993411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49498 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446520 -3.2446519 -3.2397165 -3.2397162 -3.2142322 -3.2142318 -1.9875503 -1.9875459 -1.9837791 -1.9837722 -1.9834284 -1.9834282 -1.9814905 -1.9814861 -1.9778472 -1.9778435 -1.9776753 -1.9776697 -1.9772725 -1.9772674 -1.9766408 -1.9766338 -1.9746860 -1.9746801 -1.9730878 -1.9730815 -0.3511139 -0.3480856 -0.1645063 -0.1644578 0.1593974 0.1599372 0.4297236 0.4353514 0.4572419 0.4574900 0.5402206 0.5404902 0.5405084 0.5415960 0.5790760 0.5801995 0.6090796 0.6092210 0.8570821 0.8594866 0.8904451 0.8909274 0.9321248 0.9362678 1.0489387 1.0505605 1.1519462 1.1554657 1.2309570 1.2364722 1.2955248 1.2977469 1.5020860 1.5049540 1.6070927 1.6080752 1.7139753 1.7176844 1.7534524 1.7594597 1.8599468 1.8663787 1.9006621 1.9101844 1.9999199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49598 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446520 -3.2446519 -3.2397165 -3.2397162 -3.2142321 -3.2142318 -1.9875499 -1.9875463 -1.9837784 -1.9837729 -1.9834284 -1.9834282 -1.9814901 -1.9814865 -1.9778469 -1.9778439 -1.9776748 -1.9776702 -1.9772720 -1.9772679 -1.9766401 -1.9766345 -1.9746854 -1.9746807 -1.9730872 -1.9730822 -0.3508126 -0.3483900 -0.1645009 -0.1644621 0.1594446 0.1598765 0.4303033 0.4348074 0.4572597 0.4574597 0.5403560 0.5404916 0.5405062 0.5414562 0.5791902 0.5800889 0.6090935 0.6092066 0.8573651 0.8592908 0.8904487 0.8908323 0.9325387 0.9358532 1.0491002 1.0503977 1.1522810 1.1550967 1.2315043 1.2359165 1.2957439 1.2975216 1.5023713 1.5046658 1.6071852 1.6079712 1.7143532 1.7173204 1.7540832 1.7588925 1.8605472 1.8656963 1.9016113 1.9092292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49699 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446520 -3.2446519 -3.2397165 -3.2397163 -3.2142321 -3.2142319 -1.9875494 -1.9875468 -1.9837777 -1.9837736 -1.9834283 -1.9834283 -1.9814896 -1.9814870 -1.9778465 -1.9778442 -1.9776742 -1.9776708 -1.9772715 -1.9772684 -1.9766394 -1.9766352 -1.9746849 -1.9746813 -1.9730865 -1.9730828 -0.3505109 -0.3486939 -0.1644956 -0.1644665 0.1594934 0.1598172 0.4308797 0.4342587 0.4572794 0.4574303 0.5404918 0.5404931 0.5405040 0.5413169 0.5793039 0.5799779 0.6091074 0.6091922 0.8576391 0.8590846 0.8904616 0.8907481 0.9329527 0.9354386 1.0492619 1.0502351 1.1526197 1.1547315 1.2320526 1.2353618 1.2959637 1.2972969 1.5026569 1.5043778 1.6072790 1.6078684 1.7147295 1.7169548 1.7547081 1.7583170 1.8611579 1.8650219 1.9025611 1.9082746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10855.356 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49799 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397163 -3.2142321 -3.2142319 -1.9875490 -1.9875472 -1.9837770 -1.9837743 -1.9834283 -1.9834283 -1.9814892 -1.9814874 -1.9778461 -1.9778446 -1.9776736 -1.9776714 -1.9772710 -1.9772690 -1.9766387 -1.9766359 -1.9746843 -1.9746819 -1.9730859 -1.9730834 -0.3502090 -0.3489976 -0.1644904 -0.1644710 0.1595436 0.1597595 0.4314525 0.4337056 0.4573009 0.4574019 0.5404947 0.5405019 0.5406281 0.5411782 0.5794172 0.5798666 0.6091214 0.6091780 0.8579041 0.8588683 0.8904841 0.8906745 0.9333668 0.9350241 1.0494238 1.0500726 1.1529622 1.1543701 1.2326018 1.2348079 1.2961842 1.2970730 1.5029429 1.5040902 1.6073741 1.6077670 1.7151042 1.7165877 1.7553267 1.7577336 1.8617787 1.8643556 1.9035117 1.9073207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3340.109 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.49900 0.00000 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397163 -3.2142320 -3.2142320 -1.9875485 -1.9875476 -1.9837764 -1.9837750 -1.9834283 -1.9834283 -1.9814887 -1.9814879 -1.9778457 -1.9778450 -1.9776731 -1.9776719 -1.9772705 -1.9772695 -1.9766380 -1.9766366 -1.9746837 -1.9746825 -1.9730853 -1.9730840 -0.3499066 -0.3493010 -0.1644854 -0.1644757 0.1595953 0.1597033 0.4320216 0.4331483 0.4573241 0.4573747 0.5404963 0.5405000 0.5407649 0.5410399 0.5795302 0.5797549 0.6091355 0.6091637 0.8581596 0.8586419 0.8905165 0.8906115 0.9337810 0.9346097 1.0495858 1.0499102 1.1533084 1.1540124 1.2331519 1.2342550 1.2964054 1.2968498 1.5032293 1.5038029 1.6074704 1.6076669 1.7154774 1.7162192 1.7559388 1.7571425 1.8624091 1.8636979 1.9044629 1.9063674 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.00000 X MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778454 -1.9778454 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746831 -1.9746831 -1.9730847 -1.9730847 -0.3496040 -0.3496040 -0.1644805 -0.1644805 0.1596486 0.1596486 0.4325869 0.4325869 0.4573487 0.4573487 0.5404981 0.5404981 0.5409021 0.5409021 0.5796427 0.5796427 0.6091496 0.6091496 0.8584057 0.8584057 0.8905589 0.8905589 0.9341953 0.9341953 1.0497479 1.0497479 1.1536585 1.1536585 1.2337030 1.2337030 1.2966272 1.2966272 1.5035159 1.5035159 1.6075680 1.6075680 1.7158491 1.7158491 1.7565442 1.7565442 1.8630490 1.8630490 1.9054148 1.9054148 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00113 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778454 -1.9778454 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746831 -1.9746831 -1.9730847 -1.9730847 -0.3496037 -0.3496037 -0.1644812 -0.1644812 0.1596498 0.1596498 0.4325861 0.4325861 0.4573496 0.4573496 0.5404981 0.5404981 0.5409021 0.5409021 0.5796420 0.5796420 0.6091496 0.6091496 0.8583998 0.8583998 0.8905646 0.8905646 0.9341956 0.9341956 1.0497474 1.0497474 1.1536535 1.1536535 1.2337098 1.2337098 1.2966277 1.2966277 1.5035152 1.5035152 1.6075689 1.6075689 1.7158479 1.7158479 1.7565392 1.7565392 1.8630564 1.8630564 1.9054145 1.9054145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00225 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778454 -1.9778454 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746831 -1.9746831 -1.9730847 -1.9730847 -0.3496029 -0.3496029 -0.1644836 -0.1644836 0.1596535 0.1596535 0.4325837 0.4325837 0.4573523 0.4573523 0.5404979 0.5404979 0.5409019 0.5409019 0.5796399 0.5796399 0.6091498 0.6091498 0.8583821 0.8583821 0.8905816 0.8905816 0.9341964 0.9341964 1.0497460 1.0497460 1.1536384 1.1536384 1.2337300 1.2337300 1.2966289 1.2966289 1.5035131 1.5035131 1.6075715 1.6075715 1.7158443 1.7158443 1.7565241 1.7565241 1.8630787 1.8630787 1.9054136 1.9054136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00338 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778454 -1.9778454 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746831 -1.9746831 -1.9730847 -1.9730847 -0.3496017 -0.3496017 -0.1644876 -0.1644876 0.1596597 0.1596597 0.4325796 0.4325796 0.4573568 0.4573568 0.5404977 0.5404977 0.5409017 0.5409017 0.5796363 0.5796363 0.6091500 0.6091500 0.8583528 0.8583528 0.8906099 0.8906099 0.9341978 0.9341978 1.0497435 1.0497435 1.1536133 1.1536133 1.2337638 1.2337638 1.2966310 1.2966310 1.5035095 1.5035095 1.6075759 1.6075759 1.7158384 1.7158384 1.7564989 1.7564989 1.8631158 1.8631158 1.9054122 1.9054122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00450 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746831 -1.9746831 -1.9730847 -1.9730847 -0.3495999 -0.3495999 -0.1644931 -0.1644931 0.1596683 0.1596683 0.4325739 0.4325739 0.4573631 0.4573631 0.5404975 0.5404975 0.5409013 0.5409013 0.5796313 0.5796313 0.6091503 0.6091503 0.8583117 0.8583117 0.8906494 0.8906494 0.9341998 0.9341998 1.0497401 1.0497401 1.1535782 1.1535782 1.2338110 1.2338110 1.2966339 1.2966339 1.5035044 1.5035044 1.6075820 1.6075820 1.7158300 1.7158300 1.7564638 1.7564638 1.8631677 1.8631677 1.9054101 1.9054101 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00563 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766373 -1.9766373 -1.9746830 -1.9746830 -1.9730847 -1.9730847 -0.3495976 -0.3495976 -0.1645002 -0.1645002 0.1596794 0.1596794 0.4325665 0.4325665 0.4573712 0.4573712 0.5404971 0.5404971 0.5409008 0.5409008 0.5796248 0.5796248 0.6091508 0.6091508 0.8582591 0.8582591 0.8907001 0.8907001 0.9342024 0.9342024 1.0497357 1.0497357 1.1535331 1.1535331 1.2338716 1.2338716 1.2966377 1.2966377 1.5034980 1.5034980 1.6075899 1.6075899 1.7158193 1.7158193 1.7564188 1.7564188 1.8632343 1.8632343 1.9054074 1.9054074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8141.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00676 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766372 -1.9766372 -1.9746830 -1.9746830 -1.9730847 -1.9730847 -0.3495948 -0.3495948 -0.1645089 -0.1645089 0.1596929 0.1596929 0.4325576 0.4325576 0.4573811 0.4573811 0.5404967 0.5404967 0.5409002 0.5409002 0.5796170 0.5796170 0.6091513 0.6091513 0.8581951 0.8581951 0.8907618 0.8907618 0.9342054 0.9342054 1.0497304 1.0497304 1.1534782 1.1534782 1.2339455 1.2339455 1.2966422 1.2966422 1.5034900 1.5034900 1.6075996 1.6075996 1.7158060 1.7158060 1.7563640 1.7563640 1.8633156 1.8633156 1.9054042 1.9054042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00788 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772700 -1.9772700 -1.9766372 -1.9766372 -1.9746830 -1.9746830 -1.9730847 -1.9730847 -0.3495915 -0.3495915 -0.1645191 -0.1645191 0.1597089 0.1597089 0.4325470 0.4325470 0.4573928 0.4573928 0.5404962 0.5404962 0.5408995 0.5408995 0.5796077 0.5796077 0.6091519 0.6091519 0.8581197 0.8581197 0.8908344 0.8908344 0.9342091 0.9342091 1.0497241 1.0497241 1.1534134 1.1534134 1.2340328 1.2340328 1.2966477 1.2966477 1.5034807 1.5034807 1.6076110 1.6076110 1.7157902 1.7157902 1.7562994 1.7562994 1.8634115 1.8634115 1.9054003 1.9054003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00901 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772699 -1.9772699 -1.9766372 -1.9766372 -1.9746830 -1.9746830 -1.9730847 -1.9730847 -0.3495877 -0.3495877 -0.1645309 -0.1645309 0.1597274 0.1597274 0.4325348 0.4325348 0.4574063 0.4574063 0.5404956 0.5404956 0.5408987 0.5408987 0.5795969 0.5795969 0.6091526 0.6091526 0.8580331 0.8580331 0.8909178 0.8909178 0.9342133 0.9342133 1.0497168 1.0497168 1.1533388 1.1533388 1.2341332 1.2341332 1.2966540 1.2966540 1.5034699 1.5034699 1.6076242 1.6076242 1.7157719 1.7157719 1.7562254 1.7562254 1.8635219 1.8635219 1.9053959 1.9053959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01014 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875481 -1.9875481 -1.9837757 -1.9837757 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776725 -1.9776725 -1.9772699 -1.9772699 -1.9766372 -1.9766372 -1.9746830 -1.9746830 -1.9730847 -1.9730847 -0.3495834 -0.3495834 -0.1645443 -0.1645443 0.1597484 0.1597484 0.4325210 0.4325210 0.4574216 0.4574216 0.5404949 0.5404949 0.5408978 0.5408978 0.5795848 0.5795848 0.6091534 0.6091534 0.8579355 0.8579355 0.8910118 0.8910118 0.9342181 0.9342181 1.0497085 1.0497085 1.1532546 1.1532546 1.2342467 1.2342467 1.2966611 1.2966611 1.5034577 1.5034577 1.6076391 1.6076391 1.7157509 1.7157509 1.7561419 1.7561419 1.8636468 1.8636468 1.9053909 1.9053909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01126 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875480 -1.9875480 -1.9837756 -1.9837756 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776726 -1.9776726 -1.9772699 -1.9772699 -1.9766372 -1.9766372 -1.9746829 -1.9746829 -1.9730848 -1.9730848 -0.3495785 -0.3495785 -0.1645593 -0.1645593 0.1597718 0.1597718 0.4325056 0.4325056 0.4574386 0.4574386 0.5404941 0.5404941 0.5408967 0.5408967 0.5795712 0.5795712 0.6091543 0.6091543 0.8578272 0.8578272 0.8911161 0.8911161 0.9342235 0.9342235 1.0496993 1.0496993 1.1531608 1.1531608 1.2343733 1.2343733 1.2966691 1.2966691 1.5034441 1.5034441 1.6076558 1.6076558 1.7157272 1.7157272 1.7560492 1.7560492 1.8637859 1.8637859 1.9053852 1.9053852 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3947.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01239 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875480 -1.9875480 -1.9837756 -1.9837756 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778453 -1.9778453 -1.9776726 -1.9776726 -1.9772699 -1.9772699 -1.9766372 -1.9766372 -1.9746829 -1.9746829 -1.9730848 -1.9730848 -0.3495732 -0.3495732 -0.1645759 -0.1645759 0.1597976 0.1597976 0.4324885 0.4324885 0.4574574 0.4574574 0.5404933 0.5404933 0.5408956 0.5408956 0.5795562 0.5795562 0.6091553 0.6091553 0.8577082 0.8577082 0.8912306 0.8912306 0.9342294 0.9342294 1.0496890 1.0496890 1.1530575 1.1530575 1.2345127 1.2345127 1.2966780 1.2966780 1.5034290 1.5034290 1.6076742 1.6076742 1.7157008 1.7157008 1.7559475 1.7559475 1.8639393 1.8639393 1.9053790 1.9053790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 688 4 allocate phsc 0.0 MB dimensions 688 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6513.213 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3618.452 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01351 0.00000 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252573 -5.7252573 -3.2446520 -3.2446520 -3.2397164 -3.2397164 -3.2142320 -3.2142320 -1.9875480 -1.9875480 -1.9837756 -1.9837756 -1.9834283 -1.9834283 -1.9814883 -1.9814883 -1.9778452 -1.9778452 -1.9776726 -1.9776726 -1.9772699 -1.9772699 -1.9766372 -1.9766372 -1.9746829 -1.9746829 -1.9730848 -1.9730848 -0.3495673 -0.3495673 -0.1645940 -0.1645940 0.1598260 0.1598260 0.4324699 0.4324699 0.4574780 0.4574780 0.5404924 0.5404924 0.5408944 0.5408944 0.5795397 0.5795397 0.6091563 0.6091563 0.8575788 0.8575788 0.8913550 0.8913550 0.9342358 0.9342358 1.0496779 1.0496779 1.1529449 1.1529449 1.2346649 1.2346649 1.2966877 1.2966877 1.5034125 1.5034125 1.6076944 1.6076944 1.7156714 1.7156714 1.7558371 1.7558371 1.8641066 1.8641066 1.9053722 1.9053722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01464 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875561 -1.9875561 -1.9837756 -1.9837756 -1.9834360 -1.9834360 -1.9814883 -1.9814883 -1.9778452 -1.9778452 -1.9776726 -1.9776726 -1.9772709 -1.9772709 -1.9766520 -1.9766520 -1.9746885 -1.9746885 -1.9730909 -1.9730909 -0.3495611 -0.3495611 -0.1646140 -0.1646140 0.1598566 0.1598566 0.4324467 0.4324467 0.4574978 0.4574978 0.5404914 0.5404914 0.5408886 0.5408886 0.5795176 0.5795176 0.6091575 0.6091575 0.8574363 0.8574363 0.8914875 0.8914875 0.9342429 0.9342429 1.0496657 1.0496657 1.1528225 1.1528225 1.2348288 1.2348288 1.2966973 1.2966973 1.5033930 1.5033930 1.6077163 1.6077163 1.7156383 1.7156383 1.7557170 1.7557170 1.8642838 1.8642838 1.9053648 1.9053648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01577 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875560 -1.9875560 -1.9837756 -1.9837756 -1.9834361 -1.9834361 -1.9814882 -1.9814882 -1.9778452 -1.9778452 -1.9776726 -1.9776726 -1.9772709 -1.9772709 -1.9766520 -1.9766520 -1.9746884 -1.9746884 -1.9730910 -1.9730910 -0.3495542 -0.3495542 -0.1646353 -0.1646353 0.1598899 0.1598899 0.4324249 0.4324249 0.4575219 0.4575219 0.5404903 0.5404903 0.5408871 0.5408871 0.5794983 0.5794983 0.6091588 0.6091588 0.8572868 0.8572868 0.8916311 0.8916311 0.9342505 0.9342505 1.0496526 1.0496526 1.1526916 1.1526916 1.2350061 1.2350061 1.2967088 1.2967088 1.5033737 1.5033737 1.6077400 1.6077400 1.7156029 1.7156029 1.7555896 1.7555896 1.8644789 1.8644789 1.9053568 1.9053568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01689 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875560 -1.9875560 -1.9837756 -1.9837756 -1.9834361 -1.9834361 -1.9814882 -1.9814882 -1.9778452 -1.9778452 -1.9776726 -1.9776726 -1.9772709 -1.9772709 -1.9766520 -1.9766520 -1.9746884 -1.9746884 -1.9730910 -1.9730910 -0.3495469 -0.3495469 -0.1646581 -0.1646581 0.1599256 0.1599256 0.4324015 0.4324015 0.4575477 0.4575477 0.5404892 0.5404892 0.5408855 0.5408855 0.5794776 0.5794776 0.6091601 0.6091601 0.8571277 0.8571277 0.8917840 0.8917840 0.9342586 0.9342586 1.0496385 1.0496385 1.1525517 1.1525517 1.2351957 1.2351957 1.2967212 1.2967212 1.5033529 1.5033529 1.6077654 1.6077654 1.7155643 1.7155643 1.7554542 1.7554542 1.8646875 1.8646875 1.9053482 1.9053482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01802 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875560 -1.9875560 -1.9837756 -1.9837756 -1.9834361 -1.9834361 -1.9814882 -1.9814882 -1.9778451 -1.9778451 -1.9776726 -1.9776726 -1.9772709 -1.9772709 -1.9766520 -1.9766520 -1.9746883 -1.9746883 -1.9730911 -1.9730911 -0.3495390 -0.3495390 -0.1646825 -0.1646825 0.1599637 0.1599637 0.4323766 0.4323766 0.4575753 0.4575753 0.5404880 0.5404880 0.5408838 0.5408838 0.5794555 0.5794555 0.6091616 0.6091616 0.8569591 0.8569591 0.8919458 0.8919458 0.9342674 0.9342674 1.0496234 1.0496234 1.1524031 1.1524031 1.2353975 1.2353975 1.2967346 1.2967346 1.5033308 1.5033308 1.6077926 1.6077926 1.7155224 1.7155224 1.7553111 1.7553111 1.8649095 1.8649095 1.9053389 1.9053389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01914 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875560 -1.9875560 -1.9837756 -1.9837756 -1.9834361 -1.9834361 -1.9814882 -1.9814882 -1.9778451 -1.9778451 -1.9776726 -1.9776726 -1.9772709 -1.9772709 -1.9766520 -1.9766520 -1.9746883 -1.9746883 -1.9730911 -1.9730911 -0.3495306 -0.3495306 -0.1647085 -0.1647085 0.1600043 0.1600043 0.4323501 0.4323501 0.4576045 0.4576045 0.5404866 0.5404866 0.5408820 0.5408820 0.5794320 0.5794320 0.6091631 0.6091631 0.8567815 0.8567815 0.8921162 0.8921162 0.9342766 0.9342766 1.0496074 1.0496074 1.1522457 1.1522457 1.2356114 1.2356114 1.2967488 1.2967488 1.5033072 1.5033072 1.6078216 1.6078216 1.7154770 1.7154770 1.7551605 1.7551605 1.8651448 1.8651448 1.9053291 1.9053291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02027 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875559 -1.9875559 -1.9837756 -1.9837756 -1.9834362 -1.9834362 -1.9814882 -1.9814882 -1.9778451 -1.9778451 -1.9776726 -1.9776726 -1.9772708 -1.9772708 -1.9766520 -1.9766520 -1.9746883 -1.9746883 -1.9730912 -1.9730912 -0.3495217 -0.3495217 -0.1647360 -0.1647360 0.1600473 0.1600473 0.4323221 0.4323221 0.4576355 0.4576355 0.5404853 0.5404853 0.5408801 0.5408801 0.5794070 0.5794070 0.6091648 0.6091648 0.8565950 0.8565950 0.8922951 0.8922951 0.9342865 0.9342865 1.0495904 1.0495904 1.1520800 1.1520800 1.2358370 1.2358370 1.2967640 1.2967640 1.5032822 1.5032822 1.6078522 1.6078522 1.7154280 1.7154280 1.7550029 1.7550029 1.8653930 1.8653930 1.9053187 1.9053187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02140 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875559 -1.9875559 -1.9837756 -1.9837756 -1.9834362 -1.9834362 -1.9814882 -1.9814882 -1.9778450 -1.9778450 -1.9776726 -1.9776726 -1.9772708 -1.9772708 -1.9766520 -1.9766520 -1.9746882 -1.9746882 -1.9730912 -1.9730912 -0.3495123 -0.3495123 -0.1647651 -0.1647651 0.1600928 0.1600928 0.4322925 0.4322925 0.4576682 0.4576682 0.5404838 0.5404838 0.5408781 0.5408781 0.5793807 0.5793807 0.6091665 0.6091665 0.8563999 0.8563999 0.8924821 0.8924821 0.9342969 0.9342969 1.0495724 1.0495724 1.1519059 1.1519059 1.2360743 1.2360743 1.2967802 1.2967802 1.5032558 1.5032558 1.6078847 1.6078847 1.7153752 1.7153752 1.7548385 1.7548385 1.8656541 1.8656541 1.9053077 1.9053077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02252 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875559 -1.9875559 -1.9837756 -1.9837756 -1.9834362 -1.9834362 -1.9814882 -1.9814882 -1.9778450 -1.9778450 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766520 -1.9766520 -1.9746882 -1.9746882 -1.9730913 -1.9730913 -0.3495024 -0.3495024 -0.1647958 -0.1647958 0.1601408 0.1601408 0.4322614 0.4322614 0.4577025 0.4577025 0.5404823 0.5404823 0.5408760 0.5408760 0.5793529 0.5793529 0.6091683 0.6091683 0.8561966 0.8561966 0.8926769 0.8926769 0.9343079 0.9343079 1.0495535 1.0495535 1.1517237 1.1517237 1.2363230 1.2363230 1.2967973 1.2967973 1.5032280 1.5032280 1.6079189 1.6079189 1.7153186 1.7153186 1.7546676 1.7546676 1.8659279 1.8659279 1.9052961 1.9052961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02365 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875558 -1.9875558 -1.9837756 -1.9837756 -1.9834362 -1.9834362 -1.9814882 -1.9814882 -1.9778450 -1.9778450 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746881 -1.9746881 -1.9730913 -1.9730913 -0.3494920 -0.3494920 -0.1648280 -0.1648280 0.1601912 0.1601912 0.4322289 0.4322289 0.4577385 0.4577385 0.5404806 0.5404806 0.5408737 0.5408737 0.5793237 0.5793237 0.6091702 0.6091702 0.8559851 0.8559851 0.8928794 0.8928794 0.9343194 0.9343194 1.0495336 1.0495336 1.1515336 1.1515336 1.2365830 1.2365830 1.2968154 1.2968154 1.5031987 1.5031987 1.6079548 1.6079548 1.7152579 1.7152579 1.7544907 1.7544907 1.8662140 1.8662140 1.9052839 1.9052839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02477 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875558 -1.9875558 -1.9837756 -1.9837756 -1.9834363 -1.9834363 -1.9814882 -1.9814882 -1.9778449 -1.9778449 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746881 -1.9746881 -1.9730914 -1.9730914 -0.3494811 -0.3494811 -0.1648617 -0.1648617 0.1602440 0.1602440 0.4321948 0.4321948 0.4577762 0.4577762 0.5404789 0.5404789 0.5408713 0.5408713 0.5792931 0.5792931 0.6091722 0.6091722 0.8557659 0.8557659 0.8930891 0.8930891 0.9343315 0.9343315 1.0495127 1.0495127 1.1513357 1.1513357 1.2368540 1.2368540 1.2968345 1.2968345 1.5031681 1.5031681 1.6079925 1.6079925 1.7151929 1.7151929 1.7543082 1.7543082 1.8665123 1.8665123 1.9052711 1.9052711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02590 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875558 -1.9875558 -1.9837756 -1.9837756 -1.9834363 -1.9834363 -1.9814882 -1.9814882 -1.9778449 -1.9778449 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746880 -1.9746880 -1.9730914 -1.9730914 -0.3494696 -0.3494696 -0.1648970 -0.1648970 0.1602993 0.1602993 0.4321592 0.4321592 0.4578155 0.4578155 0.5404772 0.5404772 0.5408689 0.5408689 0.5792611 0.5792611 0.6091743 0.6091743 0.8555393 0.8555393 0.8933058 0.8933058 0.9343442 0.9343442 1.0494908 1.0494908 1.1511303 1.1511303 1.2371359 1.2371359 1.2968547 1.2968547 1.5031361 1.5031361 1.6080319 1.6080319 1.7151235 1.7151235 1.7541204 1.7541204 1.8668226 1.8668226 1.9052576 1.9052576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02703 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875557 -1.9875557 -1.9837756 -1.9837756 -1.9834363 -1.9834363 -1.9814881 -1.9814881 -1.9778448 -1.9778448 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746879 -1.9746879 -1.9730915 -1.9730915 -0.3494577 -0.3494577 -0.1649339 -0.1649339 0.1603569 0.1603569 0.4321222 0.4321222 0.4578564 0.4578564 0.5404753 0.5404753 0.5408663 0.5408663 0.5792277 0.5792277 0.6091765 0.6091765 0.8553053 0.8553053 0.8935293 0.8935293 0.9343574 0.9343574 1.0494680 1.0494680 1.1509175 1.1509175 1.2374284 1.2374284 1.2968758 1.2968758 1.5031027 1.5031027 1.6080731 1.6080731 1.7150495 1.7150495 1.7539278 1.7539278 1.8671446 1.8671446 1.9052436 1.9052436 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02815 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875557 -1.9875557 -1.9837755 -1.9837755 -1.9834363 -1.9834363 -1.9814881 -1.9814881 -1.9778448 -1.9778448 -1.9776727 -1.9776727 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746879 -1.9746879 -1.9730915 -1.9730915 -0.3494452 -0.3494452 -0.1649723 -0.1649723 0.1604171 0.1604171 0.4320837 0.4320837 0.4578990 0.4578990 0.5404734 0.5404734 0.5408636 0.5408636 0.5791929 0.5791929 0.6091788 0.6091788 0.8550644 0.8550644 0.8937593 0.8937593 0.9343712 0.9343712 1.0494443 1.0494443 1.1506975 1.1506975 1.2377313 1.2377313 1.2968980 1.2968980 1.5030680 1.5030680 1.6081160 1.6081160 1.7149707 1.7149707 1.7537307 1.7537307 1.8674781 1.8674781 1.9052289 1.9052289 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02928 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875557 -1.9875557 -1.9837755 -1.9837755 -1.9834364 -1.9834364 -1.9814881 -1.9814881 -1.9778448 -1.9778448 -1.9776728 -1.9776728 -1.9772708 -1.9772708 -1.9766519 -1.9766519 -1.9746878 -1.9746878 -1.9730916 -1.9730916 -0.3494323 -0.3494323 -0.1650123 -0.1650123 0.1604796 0.1604796 0.4320438 0.4320438 0.4579431 0.4579431 0.5404714 0.5404714 0.5408608 0.5408608 0.5791568 0.5791568 0.6091812 0.6091812 0.8548168 0.8548168 0.8939955 0.8939955 0.9343855 0.9343855 1.0494195 1.0494195 1.1504706 1.1504706 1.2380444 1.2380444 1.2969213 1.2969213 1.5030318 1.5030318 1.6081607 1.6081607 1.7148869 1.7148869 1.7535296 1.7535296 1.8678228 1.8678228 1.9052137 1.9052137 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03041 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875556 -1.9875556 -1.9837755 -1.9837755 -1.9834364 -1.9834364 -1.9814881 -1.9814881 -1.9778447 -1.9778447 -1.9776728 -1.9776728 -1.9772707 -1.9772707 -1.9766518 -1.9766518 -1.9746877 -1.9746877 -1.9730917 -1.9730917 -0.3494188 -0.3494188 -0.1650538 -0.1650538 0.1605446 0.1605446 0.4320025 0.4320025 0.4579888 0.4579888 0.5404693 0.5404693 0.5408579 0.5408579 0.5791192 0.5791192 0.6091837 0.6091837 0.8545627 0.8545627 0.8942377 0.8942377 0.9344004 0.9344004 1.0493938 1.0493938 1.1502369 1.1502369 1.2383675 1.2383675 1.2969457 1.2969457 1.5029943 1.5029943 1.6082071 1.6082071 1.7147978 1.7147978 1.7533249 1.7533249 1.8681786 1.8681786 1.9051978 1.9051978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03153 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875556 -1.9875556 -1.9837755 -1.9837755 -1.9834364 -1.9834364 -1.9814881 -1.9814881 -1.9778447 -1.9778447 -1.9776728 -1.9776728 -1.9772707 -1.9772707 -1.9766518 -1.9766518 -1.9746877 -1.9746877 -1.9730917 -1.9730917 -0.3494049 -0.3494049 -0.1650968 -0.1650968 0.1606121 0.1606121 0.4319597 0.4319597 0.4580361 0.4580361 0.5404671 0.5404671 0.5408548 0.5408548 0.5790802 0.5790802 0.6091862 0.6091862 0.8543024 0.8543024 0.8944856 0.8944856 0.9344159 0.9344159 1.0493671 1.0493671 1.1499966 1.1499966 1.2387004 1.2387004 1.2969712 1.2969712 1.5029554 1.5029554 1.6082552 1.6082552 1.7147032 1.7147032 1.7531171 1.7531171 1.8685452 1.8685452 1.9051813 1.9051813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03266 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875556 -1.9875556 -1.9837755 -1.9837755 -1.9834364 -1.9834364 -1.9814881 -1.9814881 -1.9778446 -1.9778446 -1.9776728 -1.9776728 -1.9772707 -1.9772707 -1.9766518 -1.9766518 -1.9746876 -1.9746876 -1.9730918 -1.9730918 -0.3493904 -0.3493904 -0.1651414 -0.1651414 0.1606819 0.1606819 0.4319156 0.4319156 0.4580850 0.4580850 0.5404649 0.5404649 0.5408517 0.5408517 0.5790398 0.5790398 0.6091889 0.6091889 0.8540360 0.8540360 0.8947390 0.8947390 0.9344319 0.9344319 1.0493395 1.0493395 1.1497499 1.1497499 1.2390428 1.2390428 1.2969979 1.2969979 1.5029151 1.5029151 1.6083051 1.6083051 1.7146030 1.7146030 1.7529067 1.7529067 1.8689223 1.8689223 1.9051642 1.9051642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03378 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875555 -1.9875555 -1.9837755 -1.9837755 -1.9834365 -1.9834365 -1.9814880 -1.9814880 -1.9778445 -1.9778445 -1.9776728 -1.9776728 -1.9772707 -1.9772707 -1.9766518 -1.9766518 -1.9746875 -1.9746875 -1.9730919 -1.9730919 -0.3493755 -0.3493755 -0.1651875 -0.1651875 0.1607541 0.1607541 0.4318700 0.4318700 0.4581354 0.4581354 0.5404625 0.5404625 0.5408484 0.5408484 0.5789981 0.5789981 0.6091916 0.6091916 0.8537639 0.8537639 0.8949976 0.8949976 0.9344485 0.9344485 1.0493109 1.0493109 1.1494971 1.1494971 1.2393945 1.2393945 1.2970257 1.2970257 1.5028735 1.5028735 1.6083567 1.6083567 1.7144968 1.7144968 1.7526941 1.7526941 1.8693097 1.8693097 1.9051464 1.9051464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03491 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875555 -1.9875555 -1.9837755 -1.9837755 -1.9834365 -1.9834365 -1.9814880 -1.9814880 -1.9778445 -1.9778445 -1.9776729 -1.9776729 -1.9772707 -1.9772707 -1.9766517 -1.9766517 -1.9746874 -1.9746874 -1.9730919 -1.9730919 -0.3493600 -0.3493600 -0.1652352 -0.1652352 0.1608288 0.1608288 0.4318231 0.4318231 0.4581873 0.4581873 0.5404601 0.5404601 0.5408451 0.5408451 0.5789549 0.5789549 0.6091945 0.6091945 0.8534863 0.8534863 0.8952613 0.8952613 0.9344657 0.9344657 1.0492814 1.0492814 1.1492383 1.1492383 1.2397553 1.2397553 1.2970547 1.2970547 1.5028305 1.5028305 1.6084101 1.6084101 1.7143844 1.7143844 1.7524797 1.7524797 1.8697071 1.8697071 1.9051281 1.9051281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03604 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875555 -1.9875555 -1.9837755 -1.9837755 -1.9834365 -1.9834365 -1.9814880 -1.9814880 -1.9778444 -1.9778444 -1.9776729 -1.9776729 -1.9772707 -1.9772707 -1.9766517 -1.9766517 -1.9746873 -1.9746873 -1.9730920 -1.9730920 -0.3493440 -0.3493440 -0.1652844 -0.1652844 0.1609059 0.1609059 0.4317749 0.4317749 0.4582407 0.4582407 0.5404577 0.5404577 0.5408416 0.5408416 0.5789104 0.5789104 0.6091974 0.6091974 0.8532034 0.8532034 0.8955297 0.8955297 0.9344834 0.9344834 1.0492509 1.0492509 1.1489738 1.1489738 1.2401249 1.2401249 1.2970849 1.2970849 1.5027862 1.5027862 1.6084651 1.6084651 1.7142657 1.7142657 1.7522641 1.7522641 1.8701143 1.8701143 1.9051091 1.9051091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3981.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03716 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875554 -1.9875554 -1.9837755 -1.9837755 -1.9834365 -1.9834365 -1.9814880 -1.9814880 -1.9778444 -1.9778444 -1.9776729 -1.9776729 -1.9772706 -1.9772706 -1.9766517 -1.9766517 -1.9746872 -1.9746872 -1.9730921 -1.9730921 -0.3493275 -0.3493275 -0.1653351 -0.1653351 0.1609854 0.1609854 0.4317253 0.4317253 0.4582956 0.4582956 0.5404551 0.5404551 0.5408379 0.5408379 0.5788645 0.5788645 0.6092004 0.6092004 0.8529153 0.8529153 0.8958028 0.8958028 0.9345017 0.9345017 1.0492194 1.0492194 1.1487036 1.1487036 1.2405032 1.2405032 1.2971164 1.2971164 1.5027405 1.5027405 1.6085220 1.6085220 1.7141403 1.7141403 1.7520477 1.7520477 1.8705311 1.8705311 1.9050895 1.9050895 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03829 0.00000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7252574 -5.7252574 -3.2446520 -3.2446520 -3.2397175 -3.2397175 -3.2142326 -3.2142326 -1.9875554 -1.9875554 -1.9837754 -1.9837754 -1.9834366 -1.9834366 -1.9814880 -1.9814880 -1.9778443 -1.9778443 -1.9776729 -1.9776729 -1.9772706 -1.9772706 -1.9766516 -1.9766516 -1.9746871 -1.9746871 -1.9730921 -1.9730921 -0.3493105 -0.3493105 -0.1653873 -0.1653873 0.1610673 0.1610673 0.4316743 0.4316743 0.4583519 0.4583519 0.5404525 0.5404525 0.5408342 0.5408342 0.5788173 0.5788173 0.6092035 0.6092035 0.8526223 0.8526223 0.8960802 0.8960802 0.9345205 0.9345205 1.0491870 1.0491870 1.1484282 1.1484282 1.2408898 1.2408898 1.2971492 1.2971492 1.5026935 1.5026935 1.6085805 1.6085805 1.7140080 1.7140080 1.7518310 1.7518310 1.8709571 1.8709571 1.9050693 1.9050693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 103.825016021729 Maximum CPU time: 98.5900000000000