FeSe 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 0.14028 0.00000 0.00000 0.00000 0.14028 0.00000 0.00000 0.00000 0.09584 7.12881 0.00000 0.00000 0.00000 7.12881 0.00000 0.00000 0.00000 10.43450 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4900 E(BOTTOM)= -3.530 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.050 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.471367E+00 0.161664E+00 0.124732E+00 0.331757E+00 0.214367E-01 3 3 3 1 0.566788E+00 0.819189E-01 -0.919924E-01 -0.324786E+00 0.146200E-01 2 2 2 2 0.166773E+00 -0.140144E+00 -0.622652E+00 -0.535512E+00 0.802186E+00 0 0 0 3 0.749300E+00 0.738101E+00 -0.606025E-01 -0.295306E+00 0.455021E-02 0 0 0 4 0.861983E+00 0.127757E+01 -0.409861E-01 -0.265551E+00 0.165289E-02 0 0 0 5 0.952644E+00 0.185104E+01 -0.311101E-01 -0.245758E+00 0.812834E-03 0 0 0 6 0.103236E+01 0.246665E+01 -0.249041E-01 -0.230498E+00 0.458276E-03 0 0 0 7 0.110493E+01 0.312461E+01 -0.206080E-01 -0.218035E+00 0.281181E-03 0 0 0 8 0.117224E+01 0.382356E+01 -0.174574E-01 -0.207521E+00 0.183135E-03 0 0 0 9 0.123540E+01 0.456187E+01 -0.150534E-01 -0.198458E+00 0.124800E-03 0 0 0 10 0.129518E+01 0.533789E+01 -0.131640E-01 -0.190524E+00 0.881562E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.448900E-01 0.753140E-01 0.692306E-01 -0.504304E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87499 3.30664 0.00000 LO COEFFICIENT: l,A,B,C 1 0.80193 4.94089 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07853 0.00000 0.99149 LO COEFFICIENT: l,A,B,C 2 0.97241 0.26045 0.00000 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 = 52 :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1650 E(BOTTOM)= -3.200 E(TOP)= -3.130 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.580 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.460551E+00 0.227352E+00 0.175037E+00 0.401299E+00 0.317682E-01 3 3 3 1 0.458152E+00 -0.347780E+00 -0.159265E+00 -0.369397E+00 0.259385E-01 2 2 2 2 -0.711604E+00 -0.293683E+00 0.829507E-01 0.349908E+00 0.108782E-01 1 1 1 3 0.859742E+00 0.847434E+00 -0.642864E-01 -0.324628E+00 0.376798E-02 0 0 0 4 0.101177E+01 0.161176E+01 -0.409599E-01 -0.287248E+00 0.118595E-02 0 0 0 5 0.112725E+01 0.240550E+01 -0.304167E-01 -0.264157E+00 0.553166E-03 0 0 0 6 0.122654E+01 0.324997E+01 -0.240687E-01 -0.246888E+00 0.303140E-03 0 0 0 7 0.131584E+01 0.414826E+01 -0.197773E-01 -0.233026E+00 0.182765E-03 0 0 0 8 0.139807E+01 0.509981E+01 -0.166767E-01 -0.221462E+00 0.117657E-03 0 0 0 9 0.147487E+01 0.610307E+01 -0.143344E-01 -0.211572E+00 0.795290E-04 0 0 0 10 0.154732E+01 0.715622E+01 -0.125065E-01 -0.202959E+00 0.558474E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.193671E+00 0.710793E+00 0.962877E+00 0.480617E-01 0 3 0 2 0.486457E-01 -0.794259E-01 0.908162E-01 -0.565835E-01 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.90538 2.38221 0.00000 LO COEFFICIENT: l,A,B,C 0 0.69413 0.00000 -1.65065 LO COEFFICIENT: l,A,B,C 1 0.90735 2.61014 0.00000 LO COEFFICIENT: l,A,B,C 2 0.74524 6.39315 0.00000 LO COEFFICIENT: l,A,B,C 2 0.06778 0.00000 0.99156 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 = 66 CPTIME ATPAR = 0.0 R-MT= 2.3800000 2.1100000 FRACTIONAL VOLUME WITHIN MT= 0.1064913 0.0742045 ONE/UNIT CELL VOLUME= 0.188579533E-02 LATTICE CONSTANTS ARE: 7.12881 7.12881 10.43450 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00399 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= -0.06250 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= -0.06250 K= -1 0 0 IND= 4 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 -1 IND= 8 1. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.03730 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.03730 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.03730 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.03730 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.03730 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.03730 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.03730 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.03730 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.01062 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.01062 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.00386 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.00386 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.00386 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.00386 K= -1 -1 -1 IND= 8 1. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00223 2. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00223 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= 0.00223 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00223 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= 0.00223 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= 0.00223 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= 0.00223 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00223 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= -0.01333 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= -0.01333 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= -0.01333 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= -0.01333 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= 0.01333 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= 0.01333 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= 0.01333 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= 0.01333 K= -1 -1 -2 IND= 8 Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8364.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2788.069 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 551 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4924751 -3.4924751 -3.4837651 -3.4837651 -3.4781384 -3.4762007 -3.1593236 -3.1592268 -3.1589076 -3.1588885 -3.1577760 -3.1577760 -3.1577433 -3.1577433 -3.1569623 -3.1569223 -0.6717235 -0.5837652 -0.0339980 0.1100635 0.1248892 0.1248892 0.1648716 0.1648716 0.2160115 0.3389506 0.3458929 0.4019300 0.4030349 0.4030349 0.4255796 0.4525575 0.5507541 0.5507541 0.5886122 0.7609202 0.8143826 0.8998354 0.8998354 0.9189781 1.2815385 1.3460197 1.3508335 1.3644538 1.3772513 1.3961483 1.3961483 1.4262456 1.4585065 1.4585065 1.5778497 1.5778497 1.6796686 1.7154154 1.8870014 1.9725987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8364.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3186.365 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.08333 2 MATRIX SIZE 551 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4924751 -3.4924751 -3.4837628 -3.4837628 -3.4781395 -3.4762007 -3.1593249 -3.1592240 -3.1589071 -3.1588276 -3.1577991 -3.1577991 -3.1577367 -3.1577367 -3.1569816 -3.1569420 -0.6705137 -0.5855057 -0.0316389 0.1075899 0.1230182 0.1230182 0.1673147 0.1673147 0.2160447 0.3395306 0.3462679 0.4019255 0.4035542 0.4035542 0.4215087 0.4525583 0.5476733 0.5476733 0.5986912 0.7614797 0.8134942 0.9050737 0.9050737 0.9162776 1.2486172 1.3142855 1.3558328 1.3615435 1.3764701 1.3764701 1.4293195 1.4309750 1.4614219 1.4614219 1.6035881 1.6035881 1.6906874 1.7273913 1.8757442 1.9766061 1.9837760 1.9837760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8183.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3117.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 433.853 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.16667 3 MATRIX SIZE 547 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4924744 -3.4924744 -3.4837628 -3.4837628 -3.4781393 -3.4761960 -3.1593283 -3.1592151 -3.1589051 -3.1588297 -3.1577983 -3.1577983 -3.1577232 -3.1577232 -3.1569481 -3.1568958 -0.6669460 -0.5905129 -0.0247489 0.1003191 0.1187268 0.1187268 0.1731834 0.1731834 0.2160627 0.3409552 0.3473401 0.4019129 0.4050936 0.4050936 0.4127525 0.4525606 0.5393425 0.5393425 0.6250045 0.7630481 0.8109232 0.9094791 0.9198072 0.9198072 1.1838640 1.2764044 1.3333846 1.3333846 1.3547055 1.3836825 1.4365274 1.4742024 1.4742024 1.4884487 1.6606845 1.6606845 1.7260046 1.7517953 1.8630528 1.9117043 1.9117043 1.9883641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 555 allocate HS 2.4 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 555 128 allocate hpanel 0.5 MB dimensions 555 128 allocate spanelus 0.5 MB dimensions 555 128 allocate slen 0.5 MB dimensions 555 128 allocate x2 0.5 MB dimensions 555 128 allocate legendre 7.0 MB dimensions 555 13 128 allocate al,bl (row) 0.2 MB dimensions 555 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 555 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5698.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8547.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3256.264 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.25000 4 MATRIX SIZE 555 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4924763 -3.4924763 -3.4837627 -3.4837627 -3.4781390 -3.4761967 -3.1593477 -3.1592127 -3.1589024 -3.1588447 -3.1577986 -3.1577986 -3.1577256 -3.1577256 -3.1569525 -3.1569090 -0.6612203 -0.5981806 -0.0138800 0.0887648 0.1140189 0.1140189 0.1800752 0.1800752 0.2160889 0.3423424 0.3487511 0.4018928 0.4047698 0.4075230 0.4075230 0.4525445 0.5280207 0.5280207 0.6603492 0.7651786 0.8070433 0.9013980 0.9413981 0.9413981 1.1193775 1.2355110 1.2858268 1.2858268 1.3470010 1.4255130 1.4447096 1.4971127 1.4971127 1.5278940 1.7283789 1.7283789 1.7408251 1.8069351 1.8394503 1.8394503 1.8845738 1.9628022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.268 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.33333 5 MATRIX SIZE 546 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4924762 -3.4924762 -3.4837611 -3.4837611 -3.4781367 -3.4761967 -3.1593238 -3.1591596 -3.1588877 -3.1588458 -3.1577599 -3.1577599 -3.1577226 -3.1577226 -3.1569229 -3.1568977 -0.6537424 -0.6075717 0.0001040 0.0739526 0.1101081 0.1101081 0.1862273 0.1862273 0.2161203 0.3429729 0.3501997 0.4001878 0.4019044 0.4104554 0.4104554 0.4525484 0.5165873 0.5165873 0.6981691 0.7667564 0.8027606 0.8945354 0.9658383 0.9658383 1.0641812 1.1979259 1.2424442 1.2424442 1.3404557 1.4517018 1.4754720 1.5287467 1.5287467 1.5521265 1.7233090 1.7522591 1.7522591 1.8228569 1.8228569 1.8797376 1.8996082 1.9362026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.41667 6 MATRIX SIZE 538 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4924742 -3.4924742 -3.4837612 -3.4837612 -3.4781362 -3.4761934 -3.1593184 -3.1591630 -3.1588820 -3.1588428 -3.1577297 -3.1577297 -3.1577065 -3.1577065 -3.1569275 -3.1568695 -0.6454809 -0.6172168 0.0157388 0.0576233 0.1075919 0.1075919 0.1904233 0.1904233 0.2161374 0.3428717 0.3512898 0.3985742 0.4018862 0.4130404 0.4130404 0.4525589 0.5080029 0.5080029 0.7317323 0.7651699 0.7993816 0.8901867 0.9869868 0.9869868 1.0248341 1.1713203 1.2100329 1.2100329 1.3361679 1.4563038 1.5232388 1.5660966 1.5660966 1.5663785 1.6980439 1.6980439 1.7061176 1.8120216 1.8979686 1.8979686 1.9789842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4152.557 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.50000 7 MATRIX SIZE 538 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4924740 -3.4924740 -3.4837615 -3.4837615 -3.4781393 -3.4761938 -3.1593192 -3.1591676 -3.1588588 -3.1588257 -3.1577365 -3.1577365 -3.1577243 -3.1577243 -3.1569684 -3.1568713 -0.6404639 -0.6227367 0.0264716 0.0466109 0.1067242 0.1067242 0.1919111 0.1919111 0.2161438 0.3427108 0.3516894 0.3983034 0.4018781 0.4140984 0.4140984 0.4525910 0.5047749 0.5047749 0.7516636 0.7580954 0.7980957 0.8887274 0.9958896 0.9958896 1.0099703 1.1616721 1.1974098 1.1974098 1.3346832 1.4579023 1.5460005 1.5714164 1.5913237 1.5913237 1.6655928 1.6655928 1.6992933 1.7825955 1.9642825 1.9642825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5576.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3186.365 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.00000 8 MATRIX SIZE 551 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4924151 -3.4924069 -3.4838321 -3.4838271 -3.4781230 -3.4762152 -3.1593313 -3.1592255 -3.1589032 -3.1588426 -3.1577788 -3.1577751 -3.1577530 -3.1577393 -3.1569534 -3.1569201 -0.6705097 -0.5836548 -0.0319781 0.1108741 0.1216565 0.1252214 0.1595436 0.1647636 0.2173541 0.3389014 0.3460632 0.3879015 0.4005117 0.4018398 0.4393631 0.4522157 0.5364724 0.5499580 0.6048466 0.7624387 0.8202465 0.8988525 0.9034868 0.9246822 1.2762380 1.3217951 1.3289320 1.3523160 1.3806709 1.3824579 1.4061078 1.4352379 1.4471137 1.5066024 1.5789022 1.5825498 1.7006882 1.7348959 1.8642535 1.9750689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 553 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 553 128 allocate hpanel 0.5 MB dimensions 553 128 allocate spanelus 0.5 MB dimensions 553 128 allocate slen 0.5 MB dimensions 553 128 allocate x2 0.5 MB dimensions 553 128 allocate legendre 7.0 MB dimensions 553 13 128 allocate al,bl (row) 0.2 MB dimensions 553 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 553 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5637.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 4227.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3758.053 Mflops Seclr4(Backtransform (CPU)) : 0.010 428.133 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.08333 9 MATRIX SIZE 553 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4924131 -3.4924069 -3.4838322 -3.4838272 -3.4781244 -3.4762150 -3.1593251 -3.1592231 -3.1589039 -3.1588364 -3.1578013 -3.1577981 -3.1577489 -3.1577388 -3.1569757 -3.1569453 -0.6693106 -0.5853663 -0.0297207 0.1077728 0.1203439 0.1233855 0.1621697 0.1671460 0.2173578 0.3394562 0.3464134 0.3878226 0.4005076 0.4023199 0.4356588 0.4522787 0.5363845 0.5469872 0.6119909 0.7632799 0.8195998 0.9018476 0.9084716 0.9240116 1.2459395 1.3008818 1.3212478 1.3607898 1.3623375 1.3683555 1.4421930 1.4463359 1.4585986 1.4993340 1.5983905 1.6044058 1.7106880 1.7480768 1.8511837 1.9663226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5545.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3697.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 431.062 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.16667 10 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4924126 -3.4924070 -3.4838312 -3.4838270 -3.4781242 -3.4762103 -3.1593288 -3.1592023 -3.1589024 -3.1588385 -3.1577977 -3.1577940 -3.1577350 -3.1577301 -3.1569487 -3.1568899 -0.6657745 -0.5902924 -0.0231173 0.0993541 0.1171420 0.1191668 0.1684179 0.1728818 0.2173686 0.3407984 0.3474046 0.3877479 0.4005003 0.4037461 0.4282128 0.4524542 0.5325530 0.5389236 0.6337131 0.7655522 0.8176556 0.9050594 0.9225039 0.9279042 1.1832015 1.2608285 1.3089551 1.3357001 1.3394510 1.3834250 1.4550180 1.4582094 1.5015375 1.5156725 1.6410540 1.6584226 1.7449434 1.7626187 1.8407038 1.9092845 1.9408487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3134.602 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.25000 11 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4924125 -3.4924069 -3.4838313 -3.4838259 -3.4781231 -3.4762108 -3.1593275 -3.1591895 -3.1588940 -3.1588362 -3.1577831 -3.1577661 -3.1577349 -3.1577298 -3.1569430 -3.1569024 -0.6601008 -0.5978424 -0.0126800 0.0871012 0.1132731 0.1145334 0.1756738 0.1796241 0.2173806 0.3420082 0.3487323 0.3881938 0.4004804 0.4059752 0.4221332 0.4527836 0.5237481 0.5279017 0.6662571 0.7685903 0.8146008 0.9012967 0.9430824 0.9431760 1.1190613 1.2212407 1.2704611 1.2988877 1.3321583 1.4153284 1.4543040 1.4824348 1.5219927 1.5626116 1.6919088 1.7235647 1.7500700 1.8026536 1.8391837 1.8485578 1.9152047 1.9813025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.33333 12 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4924117 -3.4924074 -3.4838308 -3.4838248 -3.4781218 -3.4762105 -3.1593223 -3.1591688 -3.1588768 -3.1588348 -3.1577704 -3.1577583 -3.1577295 -3.1577257 -3.1569138 -3.1569032 -0.6526926 -0.6071007 0.0007932 0.0721394 0.1098126 0.1106798 0.1820984 0.1856386 0.2173867 0.3423977 0.3501042 0.3897022 0.4004551 0.4085917 0.4190067 0.4532779 0.5133859 0.5166734 0.7027888 0.7710654 0.8111225 0.8959884 0.9622236 0.9663602 1.0634523 1.1903275 1.2310463 1.2555271 1.3323904 1.4517047 1.4537090 1.5160780 1.5511879 1.5915770 1.6941051 1.7620033 1.7834945 1.7940350 1.8062592 1.8951972 1.9138671 1.9605362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7742.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3441.203 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.41667 13 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4924108 -3.4924059 -3.4838313 -3.4838253 -3.4781216 -3.4762085 -3.1593179 -3.1591634 -3.1588669 -3.1588351 -3.1577395 -3.1577308 -3.1577290 -3.1576996 -3.1569332 -3.1568788 -0.6445077 -0.6166240 0.0159743 0.0559466 0.1074926 0.1081944 0.1864665 0.1897481 0.2173756 0.3421332 0.3511552 0.3916986 0.4004246 0.4108464 0.4180068 0.4538181 0.5051878 0.5081488 0.7358127 0.7703748 0.8082792 0.8923040 0.9776309 0.9864578 1.0230012 1.1760818 1.2010235 1.2174545 1.3324914 1.4544008 1.4882190 1.5419942 1.5850843 1.6060986 1.6859767 1.7091211 1.7476692 1.8284221 1.8636603 1.8783894 1.9903673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.268 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.50000 14 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4924114 -3.4924072 -3.4838319 -3.4838258 -3.4781241 -3.4762085 -3.1593307 -3.1591762 -3.1588715 -3.1588500 -3.1577536 -3.1577424 -3.1577394 -3.1577314 -3.1569618 -3.1568768 -0.6395313 -0.6220875 0.0266824 0.0448693 0.1066786 0.1073338 0.1880072 0.1912021 0.2173711 0.3419267 0.3515387 0.3926282 0.4004033 0.4117468 0.4178528 0.4540544 0.5020575 0.5048981 0.7540950 0.7652520 0.8071466 0.8910316 0.9841091 0.9948844 1.0068458 1.1773915 1.1892749 1.1973542 1.3324670 1.4548693 1.5110944 1.5408862 1.6079413 1.6144381 1.6783080 1.6911420 1.7294113 1.7961644 1.9326574 1.9493282 1.9494634 1.9669736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5455.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3117.473 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.00000 15 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4922283 -3.4922047 -3.4840363 -3.4840173 -3.4780777 -3.4762576 -3.1593213 -3.1591947 -3.1588538 -3.1588482 -3.1577722 -3.1577697 -3.1577617 -3.1577373 -3.1569504 -3.1568996 -0.6669266 -0.5833985 -0.0259722 0.1124599 0.1130178 0.1262163 0.1448331 0.1643975 0.2212807 0.3386774 0.3446807 0.3697551 0.3963028 0.3980775 0.4516093 0.4544208 0.5144451 0.5475583 0.6330015 0.7654543 0.8371541 0.9001239 0.9142080 0.9397142 1.2592838 1.2698634 1.2934179 1.3308273 1.3564156 1.3813541 1.4150315 1.4463692 1.4622105 1.5709266 1.5981062 1.6005674 1.7524616 1.7810868 1.8187794 1.9819660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5545.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4436.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.08333 16 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4922280 -3.4922054 -3.4840363 -3.4840173 -3.4780781 -3.4762552 -3.1593254 -3.1591938 -3.1588546 -3.1588495 -3.1577848 -3.1577826 -3.1577565 -3.1577409 -3.1569412 -3.1569077 -0.6657598 -0.5850236 -0.0240400 0.1051950 0.1155675 0.1244800 0.1481074 0.1666196 0.2212742 0.3391488 0.3448951 0.3699942 0.3962944 0.3984647 0.4498754 0.4518203 0.5171162 0.5448907 0.6373977 0.7670407 0.8374212 0.9004464 0.9184286 0.9411003 1.2330834 1.2707214 1.2740385 1.3179692 1.3541581 1.3657055 1.4506976 1.4711494 1.4735211 1.5597677 1.6000518 1.6196520 1.7568573 1.7881746 1.8154129 1.9646323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3134.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.933 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.16667 17 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4922265 -3.4922049 -3.4840368 -3.4840175 -3.4780792 -3.4762528 -3.1593247 -3.1591840 -3.1588507 -3.1588457 -3.1577918 -3.1577899 -3.1577525 -3.1577364 -3.1569340 -3.1568890 -0.6623206 -0.5897074 -0.0183716 0.0942117 0.1147584 0.1204762 0.1555491 0.1719764 0.2212524 0.3401569 0.3455315 0.3710294 0.3962636 0.3995807 0.4410101 0.4524971 0.5189734 0.5375864 0.6524914 0.7711847 0.8378009 0.9004204 0.9303418 0.9459902 1.1760820 1.2354755 1.2644412 1.2992453 1.3402693 1.3735106 1.4712127 1.4811580 1.5443724 1.5570224 1.6162994 1.6595337 1.7408315 1.7930617 1.8570348 1.9125680 1.9711788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3066.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.25000 18 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4922261 -3.4922043 -3.4840366 -3.4840167 -3.4780782 -3.4762528 -3.1593228 -3.1591736 -3.1588453 -3.1588417 -3.1577834 -3.1577610 -3.1577456 -3.1577300 -3.1569301 -3.1568970 -0.6568057 -0.5969047 -0.0093329 0.0809635 0.1123894 0.1160590 0.1638547 0.1782782 0.2212095 0.3407304 0.3466218 0.3734782 0.3962253 0.4012859 0.4333377 0.4536899 0.5145689 0.5274260 0.6788575 0.7764793 0.8376039 0.8988515 0.9478649 0.9541127 1.1137767 1.2014421 1.2355944 1.3024140 1.3182147 1.3813412 1.4762862 1.4983762 1.5743321 1.6037991 1.6516379 1.7102271 1.7131444 1.8352379 1.8498182 1.8857726 1.9516747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7528.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3345.973 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.33333 19 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4922236 -3.4922031 -3.4840362 -3.4840148 -3.4780756 -3.4762515 -3.1593155 -3.1591504 -3.1588333 -3.1588262 -3.1577522 -3.1577306 -3.1577276 -3.1577100 -3.1569029 -3.1568740 -0.6496105 -0.6057621 0.0024996 0.0661104 0.1098912 0.1123722 0.1710474 0.1839040 0.2211526 0.3404624 0.3479998 0.3772216 0.3961714 0.4032012 0.4284865 0.4553675 0.5062682 0.5168320 0.7116879 0.7811487 0.8365869 0.8964400 0.9618500 0.9677027 1.0577731 1.1823150 1.2027154 1.2808296 1.3137238 1.4014635 1.4647950 1.5211842 1.6012595 1.6218314 1.6891091 1.7409044 1.7692750 1.7911572 1.8296178 1.9238703 1.9518278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7829.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2982.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.41667 20 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4922239 -3.4922043 -3.4840367 -3.4840153 -3.4780771 -3.4762522 -3.1593194 -3.1591557 -3.1588445 -3.1588289 -3.1577724 -3.1577480 -3.1577458 -3.1577084 -3.1569199 -3.1568810 -0.6416611 -0.6149169 0.0162023 0.0505451 0.1080922 0.1099793 0.1758806 0.1877417 0.2210833 0.3398715 0.3490878 0.3808063 0.3961059 0.4047373 0.4261185 0.4571118 0.4987166 0.5085113 0.7428928 0.7826394 0.8348721 0.8947116 0.9662941 0.9847454 1.0156820 1.1772536 1.1836311 1.2406136 1.3240509 1.4311709 1.4548488 1.5104162 1.6306806 1.6387809 1.7233385 1.7391520 1.7956082 1.8060951 1.8384878 1.8740436 1.9659181 1.9871664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.820 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.50000 21 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4922235 -3.4922052 -3.4840361 -3.4840158 -3.4780772 -3.4762510 -3.1593172 -3.1591573 -3.1588491 -3.1588445 -3.1577667 -3.1577473 -3.1577426 -3.1577332 -3.1569330 -3.1568684 -0.6368112 -0.6202056 0.0269140 0.0391982 0.1074498 0.1091571 0.1775821 0.1891013 0.2210511 0.3396045 0.3495062 0.3823220 0.3960780 0.4053310 0.4254746 0.4579274 0.4957048 0.5052698 0.7587550 0.7805716 0.8337299 0.8942698 0.9682722 0.9918525 0.9983511 1.1672956 1.1991440 1.2118004 1.3282683 1.4509084 1.4558635 1.4874727 1.6493561 1.6568607 1.7132688 1.7316509 1.7945795 1.8334160 1.8617289 1.9098802 1.9131120 1.9141049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5455.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3637.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.00000 22 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4919206 -3.4918749 -3.4843717 -3.4843302 -3.4780049 -3.4763269 -3.1592963 -3.1591637 -3.1588514 -3.1588440 -3.1578005 -3.1577872 -3.1577738 -3.1577344 -3.1569515 -3.1569233 -0.6611495 -0.5832160 -0.0161375 0.0986220 0.1137486 0.1259483 0.1278647 0.1636844 0.2276993 0.3365842 0.3381043 0.3616538 0.3894282 0.3914217 0.4516585 0.4612291 0.4943992 0.5435134 0.6638952 0.7688230 0.8556883 0.9173155 0.9313420 0.9577124 1.2228147 1.2257410 1.2727607 1.2843774 1.3249471 1.3882663 1.4200237 1.4493226 1.4914603 1.6294556 1.6380679 1.6531102 1.7691523 1.8160911 1.8357345 1.9507329 1.9923977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3066.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.08333 23 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4919202 -3.4918758 -3.4843712 -3.4843298 -3.4780037 -3.4763246 -3.1593001 -3.1591633 -3.1588522 -3.1588410 -3.1577752 -3.1577728 -3.1577658 -3.1577368 -3.1569339 -3.1568978 -0.6600385 -0.5846985 -0.0148543 0.0935090 0.1135753 0.1262849 0.1304678 0.1656636 0.2276776 0.3365705 0.3384834 0.3622133 0.3894159 0.3916882 0.4520904 0.4556038 0.4996307 0.5412930 0.6652751 0.7715920 0.8574761 0.9146541 0.9342582 0.9614609 1.2013249 1.2242013 1.2596721 1.2747205 1.3427569 1.3464509 1.4614881 1.4730018 1.5077410 1.6157668 1.6260830 1.6662077 1.7479409 1.8310378 1.8513528 1.9702200 1.9742566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.16667 24 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4919198 -3.4918749 -3.4843722 -3.4843304 -3.4780058 -3.4763226 -3.1593089 -3.1591624 -3.1588498 -3.1588366 -3.1577858 -3.1577819 -3.1577668 -3.1577346 -3.1569315 -3.1569071 -0.6567665 -0.5889822 -0.0110176 0.0826524 0.1129984 0.1226200 0.1394613 0.1704385 0.2275984 0.3364825 0.3394359 0.3639277 0.3893730 0.3924204 0.4463284 0.4534218 0.5060722 0.5351236 0.6725209 0.7783878 0.8620500 0.9088059 0.9425674 0.9694986 1.1520797 1.2189562 1.2270021 1.2637123 1.3228256 1.3620547 1.4845540 1.5086245 1.5667611 1.6075397 1.6155297 1.6855043 1.7042885 1.8561075 1.9023021 1.9306854 1.9800742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.25000 25 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4919188 -3.4918742 -3.4843721 -3.4843297 -3.4780051 -3.4763217 -3.1593034 -3.1591533 -3.1588458 -3.1588420 -3.1577794 -3.1577565 -3.1577517 -3.1577292 -3.1569188 -3.1568927 -0.6515259 -0.5955938 -0.0046707 0.0696488 0.1121898 0.1185441 0.1488285 0.1760573 0.2274707 0.3363109 0.3406359 0.3667822 0.3893144 0.3935061 0.4394191 0.4556783 0.5057798 0.5263086 0.6900294 0.7863284 0.8676016 0.9019629 0.9549943 0.9764380 1.0975088 1.1947818 1.1970032 1.2743234 1.3186043 1.3568051 1.4935631 1.5238895 1.6195328 1.6244161 1.6311457 1.6918066 1.7084853 1.8807918 1.8900113 1.9350443 1.9735013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.33333 26 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4919188 -3.4918741 -3.4843719 -3.4843284 -3.4780038 -3.4763220 -3.1592900 -3.1591347 -3.1588514 -3.1588447 -3.1577882 -3.1577643 -3.1577473 -3.1577228 -3.1569114 -3.1568764 -0.6446993 -0.6037798 0.0040547 0.0556515 0.1113896 0.1151186 0.1567904 0.1810663 0.2273131 0.3360987 0.3417610 0.3701689 0.3892427 0.3946628 0.4360338 0.4586961 0.4995056 0.5167619 0.7166601 0.7925203 0.8724086 0.8945465 0.9692820 0.9787892 1.0467770 1.1667583 1.1856249 1.2955936 1.3039085 1.3540605 1.4808012 1.5077714 1.6466544 1.6533327 1.6785603 1.7382850 1.7401246 1.8369470 1.8783210 1.9637248 1.9723873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.820 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.41667 27 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4919191 -3.4918744 -3.4843717 -3.4843284 -3.4780038 -3.4763224 -3.1592822 -3.1591409 -3.1588557 -3.1588442 -3.1577908 -3.1577681 -3.1577558 -3.1577197 -3.1569179 -3.1568783 -0.6371600 -0.6123079 0.0148774 0.0414449 0.1108103 0.1128922 0.1621303 0.1844799 0.2271738 0.3359159 0.3425631 0.3729314 0.3891705 0.3955609 0.4354340 0.4617568 0.4922145 0.5089296 0.7457147 0.7931668 0.8742262 0.8889630 0.9788035 0.9816916 1.0075665 1.1451621 1.1939693 1.2698468 1.3170381 1.3774810 1.4610879 1.4669660 1.6840217 1.6859058 1.7400549 1.7636500 1.7836095 1.8211757 1.8490807 1.9136473 1.9389360 1.9456343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3134.602 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.50000 28 MATRIX SIZE 548 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4919177 -3.4918763 -3.4843729 -3.4843290 -3.4780053 -3.4763225 -3.1593088 -3.1591619 -3.1588601 -3.1588484 -3.1577970 -3.1577713 -3.1577641 -3.1577637 -3.1569360 -3.1568962 -0.6325368 -0.6172920 0.0259490 0.0292021 0.1106071 0.1121194 0.1640078 0.1856887 0.2271129 0.3358420 0.3428565 0.3739842 0.3891294 0.3958891 0.4356577 0.4631867 0.4890060 0.5057587 0.7624221 0.7889099 0.8730516 0.8882263 0.9830532 0.9868798 0.9876596 1.1368103 1.2065633 1.2479258 1.3269943 1.4026027 1.4350919 1.4512818 1.6994249 1.7146728 1.7594436 1.7610195 1.8070206 1.8570287 1.8629575 1.8733196 1.8845695 1.8865994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.00000 29 MATRIX SIZE 545 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4915016 -3.4914301 -3.4848251 -3.4847550 -3.4779043 -3.4764195 -3.1592794 -3.1591888 -3.1588459 -3.1588350 -3.1577941 -3.1577613 -3.1577613 -3.1577359 -3.1569385 -3.1569282 -0.6534728 -0.5834512 -0.0027538 0.0819906 0.0959106 0.1228686 0.1301454 0.1625096 0.2364701 0.3252415 0.3370431 0.3598733 0.3802914 0.3817879 0.4532563 0.4599792 0.4778836 0.5378029 0.6963315 0.7739858 0.8653706 0.9538845 0.9587901 0.9689591 1.1821724 1.1837549 1.2444019 1.2753626 1.2828667 1.4040389 1.4144978 1.4261487 1.5585732 1.6611716 1.7061850 1.7232503 1.7286613 1.8420768 1.8817617 1.9437688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8093.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.08333 30 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4915023 -3.4914292 -3.4848250 -3.4847555 -3.4779048 -3.4764188 -3.1592676 -3.1591842 -3.1588669 -3.1588450 -3.1577906 -3.1577759 -3.1577678 -3.1577383 -3.1569346 -3.1569066 -0.6524442 -0.5847387 -0.0027130 0.0772929 0.0987026 0.1252591 0.1287642 0.1641804 0.2364156 0.3252757 0.3371631 0.3604048 0.3802791 0.3819218 0.4537474 0.4539006 0.4853090 0.5361070 0.6936636 0.7783748 0.8676659 0.9502665 0.9548598 0.9794577 1.1619779 1.1835207 1.2374700 1.2626315 1.3083149 1.3479493 1.4287931 1.4943121 1.5634926 1.6320866 1.6916444 1.7199775 1.7360352 1.8548766 1.9058502 1.9589028 1.9939887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8005.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.16667 31 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4915020 -3.4914284 -3.4848257 -3.4847550 -3.4779058 -3.4764169 -3.1592705 -3.1591712 -3.1588593 -3.1588439 -3.1577922 -3.1577791 -3.1577547 -3.1577317 -3.1569302 -3.1569047 -0.6494177 -0.5884721 -0.0022061 0.0672224 0.1039080 0.1255329 0.1310578 0.1682280 0.2362709 0.3255375 0.3372920 0.3618796 0.3802377 0.3823332 0.4460116 0.4558624 0.4950834 0.5313069 0.6911575 0.7878161 0.8730388 0.9405317 0.9579661 0.9933513 1.1209677 1.1768668 1.2350527 1.2380082 1.3089921 1.3401956 1.4613975 1.5470807 1.5783674 1.6177156 1.6650406 1.6928577 1.7460756 1.9094872 1.9374487 1.9643339 1.9907622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.25000 32 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4915013 -3.4914285 -3.4848250 -3.4847551 -3.4779058 -3.4764169 -3.1592689 -3.1591630 -3.1588655 -3.1588485 -3.1577938 -3.1577736 -3.1577581 -3.1577331 -3.1569221 -3.1568940 -0.6445805 -0.5942720 -0.0003877 0.0550526 0.1091546 0.1219053 0.1381803 0.1729851 0.2360480 0.3262875 0.3370285 0.3639974 0.3801760 0.3829015 0.4420709 0.4590591 0.4988035 0.5241984 0.6973989 0.7968982 0.8778421 0.9324627 0.9633860 1.0024977 1.0799911 1.1542817 1.2115620 1.2543747 1.2981627 1.3480452 1.4917183 1.5247886 1.5990192 1.6445873 1.6603884 1.7110766 1.7560855 1.9287814 1.9509271 1.9733418 1.9936436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.33333 33 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4915015 -3.4914286 -3.4848257 -3.4847539 -3.4779044 -3.4764172 -3.1592739 -3.1591574 -3.1588782 -3.1588675 -3.1578041 -3.1577814 -3.1577538 -3.1577325 -3.1569161 -3.1568878 -0.6382968 -0.6015157 0.0034775 0.0423340 0.1132853 0.1188390 0.1449734 0.1772112 0.2357913 0.3276854 0.3360934 0.3661511 0.3800935 0.3834978 0.4424250 0.4632002 0.4951512 0.5161378 0.7153811 0.8009078 0.8797943 0.9251899 0.9705889 1.0010958 1.0481386 1.1292207 1.2029710 1.2850572 1.3048024 1.3271781 1.4824745 1.4940111 1.6264925 1.6554849 1.7088750 1.7662197 1.7776759 1.8957007 1.9327751 1.9436162 1.9735300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2999.314 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.41667 34 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4915037 -3.4914285 -3.4848251 -3.4847534 -3.4779030 -3.4764174 -3.1592757 -3.1591676 -3.1588748 -3.1588714 -3.1578034 -3.1577682 -3.1577429 -3.1577245 -3.1569133 -3.1568909 -0.6313667 -0.6091468 0.0096596 0.0302729 0.1158000 0.1168403 0.1498845 0.1800813 0.2355876 0.3296069 0.3344985 0.3676952 0.3800290 0.3839533 0.4456876 0.4673106 0.4880357 0.5091575 0.7414447 0.7936195 0.8815939 0.9185924 0.9775152 0.9889954 1.0334449 1.1102645 1.2122760 1.2910047 1.3166446 1.3326329 1.4305459 1.4713158 1.6786927 1.6963407 1.7578093 1.7730209 1.8270119 1.8707838 1.8793816 1.9035819 1.9061922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.268 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.50000 35 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4915041 -3.4914286 -3.4848262 -3.4847543 -3.4779059 -3.4764180 -3.1592816 -3.1591537 -3.1588819 -3.1588695 -3.1578164 -3.1577881 -3.1577676 -3.1577617 -3.1569365 -3.1568993 -0.6270926 -0.6136775 0.0159169 0.0219630 0.1161434 0.1166318 0.1516791 0.1810927 0.2355005 0.3311260 0.3330810 0.3682443 0.3800021 0.3841113 0.4478936 0.4692170 0.4841925 0.5061939 0.7630527 0.7787911 0.8836909 0.9151780 0.9805577 0.9816962 1.0303519 1.1030447 1.2227150 1.2731319 1.3323985 1.3575629 1.3948726 1.4566818 1.7162745 1.7271749 1.7700661 1.7836257 1.8232155 1.8413131 1.8627440 1.8696829 1.9404704 1.9508339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5576.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3717.426 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.00000 36 MATRIX SIZE 551 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4909838 -3.4908820 -3.4853825 -3.4852813 -3.4777826 -3.4765365 -3.1592916 -3.1591966 -3.1588906 -3.1588897 -3.1578060 -3.1578014 -3.1577909 -3.1577298 -3.1569564 -3.1569375 -0.6443106 -0.5845294 0.0137307 0.0645892 0.0723069 0.1249188 0.1330014 0.1607593 0.2473531 0.3161666 0.3354007 0.3577005 0.3694806 0.3696044 0.4540701 0.4568849 0.4649933 0.5304583 0.7299149 0.7826652 0.8721306 0.9659484 0.9804825 1.0082808 1.1422686 1.1485163 1.2119755 1.2524368 1.3036673 1.3713357 1.4245587 1.4354446 1.6220031 1.6849736 1.6969062 1.7737863 1.8083012 1.8135455 1.8998051 1.9838621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8093.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.08333 37 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909824 -3.4908801 -3.4853828 -3.4852817 -3.4777830 -3.4765342 -3.1592835 -3.1591907 -3.1588880 -3.1588720 -3.1577986 -3.1577617 -3.1577602 -3.1577326 -3.1569476 -3.1569119 -0.6433943 -0.5855764 0.0110681 0.0602457 0.0778901 0.1268828 0.1318541 0.1620926 0.2472793 0.3162587 0.3352957 0.3580521 0.3695391 0.3695929 0.4486776 0.4577029 0.4730974 0.5293168 0.7222889 0.7888989 0.8745458 0.9646816 0.9786985 1.0116971 1.1275936 1.1491376 1.2085001 1.2650119 1.3036889 1.3575059 1.3868448 1.5139173 1.5901135 1.6628837 1.7277127 1.7530953 1.8171479 1.8185216 1.9287342 1.9871500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.16667 38 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909835 -3.4908803 -3.4853811 -3.4852808 -3.4777817 -3.4765345 -3.1592771 -3.1591778 -3.1588981 -3.1588563 -3.1578040 -3.1577636 -3.1577473 -3.1577227 -3.1569316 -3.1568837 -0.6407026 -0.5886270 0.0056314 0.0509665 0.0895389 0.1291328 0.1314236 0.1653208 0.2470783 0.3166691 0.3347922 0.3589838 0.3695648 0.3697119 0.4439836 0.4601110 0.4845776 0.5259798 0.7097343 0.7994194 0.8787162 0.9621371 0.9749251 1.0184371 1.1027188 1.1394211 1.2163223 1.2637204 1.3057359 1.3219831 1.4240581 1.5329234 1.6017839 1.6484836 1.7088467 1.7277830 1.8248671 1.8824683 1.9773302 1.9947096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8093.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.25000 39 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909855 -3.4908804 -3.4853811 -3.4852812 -3.4777841 -3.4765343 -3.1592613 -3.1591864 -3.1588782 -3.1588734 -3.1578203 -3.1578011 -3.1577588 -3.1577326 -3.1569300 -3.1569070 -0.6364155 -0.5934072 0.0010324 0.0395122 0.1026964 0.1260506 0.1364116 0.1691000 0.2467692 0.3176301 0.3335610 0.3602276 0.3695021 0.3699389 0.4438451 0.4639504 0.4921580 0.5208221 0.7042495 0.8062928 0.8792929 0.9595554 0.9720495 1.0196890 1.0872636 1.1168325 1.2419802 1.2452199 1.2871632 1.3353397 1.4677998 1.4936356 1.6019321 1.6608077 1.6989628 1.7593188 1.8284124 1.9405872 1.9747622 1.9913425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.33333 40 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909862 -3.4908808 -3.4853811 -3.4852799 -3.4777822 -3.4765346 -3.1592545 -3.1591695 -3.1588818 -3.1588779 -3.1578232 -3.1578003 -3.1577518 -3.1577374 -3.1569145 -3.1568902 -0.6308713 -0.5994469 -0.0009409 0.0279822 0.1142529 0.1234252 0.1405577 0.1724406 0.2464392 0.3193784 0.3314685 0.3614219 0.3694248 0.3701790 0.4482924 0.4687788 0.4924888 0.5146244 0.7114751 0.8029938 0.8785799 0.9555784 0.9716448 1.0101867 1.0852669 1.0934480 1.2353027 1.2847275 1.2850498 1.3206568 1.4610143 1.4959181 1.5943767 1.6341749 1.7744389 1.8124172 1.8199691 1.9046980 1.9310346 1.9815745 1.9835203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.41667 41 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4909863 -3.4908799 -3.4853818 -3.4852795 -3.4777816 -3.4765348 -3.1592644 -3.1591587 -3.1588805 -3.1588723 -3.1578200 -3.1577950 -3.1577427 -3.1577249 -3.1569128 -3.1568913 -0.6247786 -0.6059046 -0.0000407 0.0182657 0.1217046 0.1220283 0.1432722 0.1746956 0.2461838 0.3218654 0.3286590 0.3622572 0.3693428 0.3703680 0.4557411 0.4734845 0.4866833 0.5088999 0.7309553 0.7848215 0.8837641 0.9477245 0.9731143 0.9986961 1.0762264 1.0893192 1.2424156 1.2912984 1.3041792 1.3250122 1.4138088 1.4830226 1.6297006 1.6592324 1.7804675 1.8108508 1.8326156 1.9037019 1.9113645 1.9533179 1.9553237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.50000 42 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4909866 -3.4908785 -3.4853811 -3.4852790 -3.4777819 -3.4765339 -3.1592670 -3.1591557 -3.1588755 -3.1588709 -3.1578176 -3.1577973 -3.1577337 -3.1577069 -3.1569208 -3.1568982 -0.6210024 -0.6098144 0.0015315 0.0136438 0.1211133 0.1247502 0.1442252 0.1754900 0.2460922 0.3240915 0.3263048 0.3625567 0.3693100 0.3704355 0.4607359 0.4756749 0.4819172 0.5063434 0.7566508 0.7589163 0.8886699 0.9418363 0.9741206 0.9944260 1.0697762 1.0917528 1.2500393 1.2755380 1.3253502 1.3460242 1.3810401 1.4661167 1.6592001 1.7028375 1.7329643 1.7766920 1.8678152 1.9043568 1.9124783 1.9395424 1.9838518 1.9909707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.00000 43 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4903765 -3.4902486 -3.4860230 -3.4858939 -3.4776437 -3.4766679 -3.1592719 -3.1591821 -3.1588972 -3.1588549 -3.1577804 -3.1577793 -3.1577539 -3.1577402 -3.1569448 -3.1569237 -0.6341913 -0.5868937 0.0325711 0.0484883 0.0514856 0.1244950 0.1363587 0.1583825 0.2601224 0.3107626 0.3332058 0.3534200 0.3551293 0.3583562 0.4475806 0.4553969 0.4626432 0.5216482 0.7639975 0.7954322 0.8792971 0.9497910 1.0092335 1.0408552 1.1041024 1.1219628 1.1886643 1.2555714 1.3254707 1.3558471 1.4483218 1.4494939 1.6149049 1.6807241 1.7506730 1.7805271 1.8397427 1.8741673 1.9004543 1.9030479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5455.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3117.473 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.08333 44 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903802 -3.4902491 -3.4860227 -3.4858924 -3.4776413 -3.4766712 -3.1592783 -3.1591923 -3.1589063 -3.1588823 -3.1578211 -3.1577913 -3.1577481 -3.1577400 -3.1569438 -3.1569110 -0.6334210 -0.5876663 0.0222380 0.0447743 0.0637674 0.1268221 0.1354607 0.1593640 0.2600336 0.3108936 0.3329252 0.3535421 0.3551393 0.3583401 0.4442134 0.4625519 0.4635454 0.5210168 0.7511206 0.8030900 0.8814592 0.9514424 1.0036282 1.0361154 1.1070870 1.1208115 1.1902463 1.2654378 1.3419355 1.3512995 1.3737960 1.5335196 1.5638608 1.7147097 1.7622179 1.7777478 1.8102895 1.8769073 1.9067383 1.9180521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8005.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.16667 45 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903806 -3.4902475 -3.4860225 -3.4858925 -3.4776412 -3.4766704 -3.1592703 -3.1591934 -3.1589047 -3.1588838 -3.1578227 -3.1577909 -3.1577508 -3.1577256 -3.1569322 -3.1568888 -0.6311650 -0.5899289 0.0087540 0.0356483 0.0826100 0.1321976 0.1333168 0.1617281 0.2597779 0.3113592 0.3319616 0.3539435 0.3551525 0.3582864 0.4429667 0.4661698 0.4741889 0.5191413 0.7302646 0.8115269 0.8825538 0.9557045 0.9917875 1.0300897 1.1070246 1.1137606 1.2096187 1.2842220 1.3117592 1.3475844 1.3816288 1.4957250 1.6277529 1.6763718 1.7504360 1.7961500 1.8410031 1.8845877 1.9059736 1.9471383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.25000 46 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903811 -3.4902475 -3.4860224 -3.4858927 -3.4776429 -3.4766700 -3.1592705 -3.1591704 -3.1589081 -3.1588788 -3.1578257 -3.1578110 -3.1577504 -3.1577406 -3.1569192 -3.1569115 -0.6275915 -0.5935155 -0.0016828 0.0243165 0.1010241 0.1308579 0.1378146 0.1644829 0.2594152 0.3123386 0.3301307 0.3545147 0.3551699 0.3581937 0.4463811 0.4702509 0.4846037 0.5160296 0.7145374 0.8114763 0.8792344 0.9603892 0.9806054 1.0292427 1.0837272 1.1218769 1.2477552 1.2709817 1.2974025 1.3418097 1.4314033 1.4538405 1.6149632 1.6852009 1.7284983 1.8288435 1.8812347 1.8954339 1.9049505 1.9546234 1.9830580 1.9884576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.33333 47 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903823 -3.4902478 -3.4860217 -3.4858918 -3.4776413 -3.4766710 -3.1592596 -3.1591557 -3.1589069 -3.1588744 -3.1578355 -3.1578171 -3.1577525 -3.1577392 -3.1569127 -3.1568915 -0.6230049 -0.5981192 -0.0082395 0.0134415 0.1168964 0.1287453 0.1417290 0.1668989 0.2590392 0.3139960 0.3274821 0.3551094 0.3551979 0.3580784 0.4540607 0.4752489 0.4896130 0.5119593 0.7102383 0.7965640 0.8815500 0.9616154 0.9732574 1.0272392 1.0613215 1.1304856 1.2678650 1.2888575 1.2947725 1.3231742 1.4398436 1.4786150 1.5793456 1.6306231 1.8053778 1.8194969 1.8599968 1.8735060 1.9219137 1.9459868 1.9747837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.41667 48 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4903829 -3.4902477 -3.4860209 -3.4858907 -3.4776400 -3.4766721 -3.1592576 -3.1591585 -3.1589005 -3.1588702 -3.1578335 -3.1578193 -3.1577442 -3.1577197 -3.1569187 -3.1569050 -0.6180017 -0.6031380 -0.0110971 0.0051587 0.1273542 0.1285593 0.1429853 0.1685207 0.2587630 0.3162577 0.3243938 0.3552293 0.3555844 0.3579429 0.4644647 0.4800118 0.4871869 0.5078603 0.7195886 0.7708660 0.8919276 0.9554537 0.9699603 1.0236919 1.0453316 1.1381170 1.2793313 1.2906433 1.2995819 1.3420681 1.4135989 1.4916742 1.5889527 1.6225098 1.7470223 1.7719290 1.8852072 1.9142339 1.9388932 1.9677364 1.9837320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.50000 49 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4903827 -3.4902463 -3.4860221 -3.4858911 -3.4776413 -3.4766701 -3.1592656 -3.1591665 -3.1589010 -3.1588903 -3.1578326 -3.1578249 -3.1577292 -3.1577149 -3.1569262 -3.1569036 -0.6148965 -0.6062495 -0.0115994 0.0018402 0.1268756 0.1335479 0.1424824 0.1690877 0.2586564 0.3179117 0.3224106 0.3552356 0.3557820 0.3578669 0.4723131 0.4818842 0.4822034 0.5059089 0.7346446 0.7497265 0.8990829 0.9493409 0.9692195 1.0225979 1.0394472 1.1414018 1.2755133 1.2890573 1.3120531 1.3676768 1.3894169 1.4777987 1.6084624 1.6588729 1.6915559 1.7392498 1.8930725 1.9334688 1.9579435 1.9803069 1.9916008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 556 allocate HS 2.4 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 556 128 allocate hpanel 0.5 MB dimensions 556 128 allocate spanelus 0.5 MB dimensions 556 128 allocate slen 0.5 MB dimensions 556 128 allocate x2 0.5 MB dimensions 556 128 allocate legendre 7.1 MB dimensions 556 13 128 allocate al,bl (row) 0.2 MB dimensions 556 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 556 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5729.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3819.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.790 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.00000 50 MATRIX SIZE 556 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4897077 -3.4895531 -3.4867264 -3.4865734 -3.4774885 -3.4768222 -3.1592617 -3.1592101 -3.1589215 -3.1588712 -3.1578355 -3.1578196 -3.1577677 -3.1577589 -3.1569514 -3.1569349 -0.6237343 -0.5909134 0.0348283 0.0356606 0.0534214 0.1194728 0.1400905 0.1553963 0.2744491 0.3094765 0.3302559 0.3393959 0.3477336 0.3479742 0.4430851 0.4485414 0.4703468 0.5116354 0.7970101 0.8116050 0.8857144 0.9269294 1.0370203 1.0424966 1.0711355 1.1020445 1.1771933 1.2801099 1.3063303 1.4242553 1.4647074 1.4784651 1.5820976 1.6478699 1.7156549 1.7815674 1.8670579 1.8734328 1.9034515 1.9901961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8138.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.08333 51 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897059 -3.4895520 -3.4867257 -3.4865719 -3.4774858 -3.4768219 -3.1592588 -3.1592043 -3.1589131 -3.1588663 -3.1578232 -3.1577951 -3.1577398 -3.1577301 -3.1569409 -3.1569099 -0.6231473 -0.5913893 0.0225254 0.0317828 0.0671528 0.1226132 0.1394663 0.1560280 0.2743565 0.3096156 0.3299504 0.3393796 0.3475105 0.3481200 0.4419314 0.4541245 0.4712540 0.5114981 0.7798224 0.8189831 0.8862632 0.9293312 1.0269614 1.0335148 1.0904086 1.0978405 1.1855221 1.2974902 1.3108561 1.3918791 1.4213341 1.5229807 1.5631674 1.7063040 1.7133979 1.7717392 1.8635611 1.8736062 1.8803691 1.9886091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.16667 52 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897076 -3.4895510 -3.4867256 -3.4865720 -3.4774863 -3.4768227 -3.1592533 -3.1591803 -3.1589134 -3.1588806 -3.1578358 -3.1578151 -3.1577546 -3.1577344 -3.1569294 -3.1569010 -0.6214371 -0.5927995 0.0066909 0.0220582 0.0873166 0.1298871 0.1379468 0.1575301 0.2740782 0.3100578 0.3289164 0.3392869 0.3471888 0.3482626 0.4438157 0.4647088 0.4738102 0.5109625 0.7534569 0.8204619 0.8827916 0.9364382 1.0075558 1.0342787 1.0797027 1.1184244 1.2158747 1.3204054 1.3307333 1.3387701 1.4090139 1.4610730 1.6421511 1.6867386 1.7626005 1.7911469 1.8059858 1.8861003 1.8966666 1.9437676 1.9810861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3066.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.25000 53 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897077 -3.4895510 -3.4867268 -3.4865715 -3.4774875 -3.4768217 -3.1592537 -3.1591784 -3.1589151 -3.1589017 -3.1578415 -3.1578315 -3.1577539 -3.1577426 -3.1569167 -3.1569102 -0.6187527 -0.5950749 -0.0061782 0.0104317 0.1066282 0.1361855 0.1376576 0.1592657 0.2736947 0.3108970 0.3270921 0.3391683 0.3469315 0.3483155 0.4501069 0.4763563 0.4777008 0.5098450 0.7298551 0.8075269 0.8815023 0.9457752 0.9896287 1.0450403 1.0555670 1.1396814 1.2614272 1.2877919 1.3287476 1.3911361 1.3971053 1.4197610 1.6188963 1.7153240 1.7327436 1.7910235 1.8629673 1.8652207 1.8838528 1.9310338 1.9470949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.33333 54 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897078 -3.4895511 -3.4867267 -3.4865716 -3.4774866 -3.4768219 -3.1592531 -3.1591813 -3.1589144 -3.1589014 -3.1578445 -3.1578328 -3.1577531 -3.1577397 -3.1569169 -3.1568961 -0.6153535 -0.5980674 -0.0151203 -0.0001967 0.1230818 0.1346603 0.1433850 0.1607722 0.2733119 0.3122407 0.3245850 0.3390559 0.3468292 0.3482738 0.4600098 0.4823058 0.4852541 0.5080074 0.7151180 0.7819755 0.8901612 0.9534018 0.9767954 1.0339152 1.0500151 1.1489808 1.2790853 1.3140574 1.3188445 1.3758288 1.4216601 1.4466005 1.5742203 1.6459498 1.7536790 1.7832241 1.8054337 1.8531197 1.8954444 1.9771173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.41667 55 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4897084 -3.4895510 -3.4867262 -3.4865712 -3.4774858 -3.4768233 -3.1592512 -3.1591851 -3.1589046 -3.1588829 -3.1578516 -3.1578295 -3.1577477 -3.1577277 -3.1569217 -3.1569158 -0.6117008 -0.6014237 -0.0200263 -0.0077820 0.1336468 0.1352853 0.1456041 0.1617749 0.2730333 0.3140120 0.3218477 0.3389814 0.3468495 0.3481748 0.4716405 0.4865451 0.4875984 0.5057981 0.7131814 0.7541916 0.9039807 0.9543997 0.9696871 1.0190043 1.0479238 1.1471885 1.2959472 1.3124641 1.3571243 1.3666147 1.4198975 1.4872589 1.5592716 1.6036001 1.7060905 1.7349924 1.7771455 1.8396259 1.9878665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.50000 56 MATRIX SIZE 544 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4897094 -3.4895503 -3.4867252 -3.4865706 -3.4774860 -3.4768236 -3.1592488 -3.1591791 -3.1589050 -3.1588930 -3.1578448 -3.1578391 -3.1577388 -3.1577271 -3.1569312 -3.1569287 -0.6094482 -0.6035674 -0.0214788 -0.0106108 0.1332953 0.1413810 0.1445009 0.1621231 0.2729331 0.3151938 0.3202851 0.3389531 0.3468837 0.3481166 0.4809200 0.4833764 0.4884588 0.5046208 0.7193643 0.7373471 0.9122080 0.9514907 0.9675308 1.0136246 1.0468188 1.1441491 1.3073956 1.3149248 1.3514170 1.3961056 1.4068252 1.4876925 1.5664038 1.6174703 1.6534991 1.7083022 1.7800286 1.8329461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.00000 57 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4889834 -3.4888120 -3.4874685 -3.4872992 -3.4773217 -3.4769840 -3.1592408 -3.1591850 -3.1589196 -3.1588851 -3.1578369 -3.1578040 -3.1577492 -3.1577258 -3.1569399 -3.1569286 -0.6136066 -0.5967816 0.0259862 0.0260847 0.0740217 0.1088814 0.1440627 0.1519096 0.2899886 0.3123219 0.3229443 0.3253686 0.3412146 0.3426403 0.4412102 0.4440528 0.4796648 0.5009175 0.8250092 0.8287074 0.8884499 0.9040946 1.0327274 1.0458585 1.0595784 1.0874142 1.1815620 1.2381023 1.3873353 1.4791501 1.5009849 1.5101957 1.5520235 1.6056308 1.6221362 1.7059370 1.9040080 1.9427640 1.9645582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5606.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3203.745 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.08333 58 MATRIX SIZE 552 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4889832 -3.4888130 -3.4874697 -3.4873003 -3.4773211 -3.4769849 -3.1592452 -3.1592238 -3.1589234 -3.1589100 -3.1578522 -3.1578186 -3.1577577 -3.1577409 -3.1569483 -3.1569257 -0.6132419 -0.5969592 0.0181372 0.0221134 0.0823476 0.1131842 0.1437115 0.1521901 0.2898820 0.3124084 0.3228783 0.3252117 0.3409663 0.3425484 0.4419345 0.4479834 0.4804420 0.5011696 0.8069835 0.8311454 0.8867360 0.9068628 1.0323458 1.0465297 1.0665295 1.0791243 1.1962386 1.2562037 1.3886914 1.4168544 1.4748714 1.5163240 1.5723144 1.6319044 1.6682983 1.7039749 1.8919157 1.9135948 1.9463095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5515.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3151.793 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.16667 59 MATRIX SIZE 549 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4889825 -3.4888130 -3.4874702 -3.4873004 -3.4773224 -3.4769839 -3.1592484 -3.1592241 -3.1589207 -3.1589069 -3.1578409 -3.1578281 -3.1577443 -3.1577348 -3.1569257 -3.1569172 -0.6121888 -0.5974999 0.0043157 0.0115479 0.0990157 0.1230969 0.1428698 0.1528634 0.2896185 0.3126962 0.3227130 0.3246859 0.3403247 0.3423041 0.4464595 0.4568534 0.4826513 0.5018155 0.7783825 0.8185916 0.8848847 0.9150179 1.0226270 1.0484745 1.0571319 1.0990217 1.2343079 1.2983336 1.3512367 1.3865319 1.4273789 1.4975635 1.5937531 1.6703399 1.7058054 1.7746015 1.8320063 1.8627819 1.9142769 1.9241167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.25000 60 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4889830 -3.4888117 -3.4874697 -3.4872991 -3.4773215 -3.4769833 -3.1592393 -3.1592047 -3.1589164 -3.1589017 -3.1578400 -3.1578260 -3.1577385 -3.1577283 -3.1569216 -3.1568887 -0.6105688 -0.5984194 -0.0087458 -0.0005194 0.1163019 0.1339033 0.1418810 0.1536270 0.2892627 0.3132419 0.3224976 0.3237084 0.3395508 0.3418986 0.4550302 0.4683098 0.4858999 0.5024919 0.7495414 0.7926093 0.8910510 0.9263246 1.0004146 1.0325115 1.0689759 1.1255105 1.2846359 1.3081200 1.3515642 1.3547400 1.4266427 1.4769978 1.5857888 1.6522481 1.7495329 1.7899155 1.8267254 1.8313041 1.8473392 1.9002987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8093.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.33333 61 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4889842 -3.4888124 -3.4874692 -3.4872991 -3.4773214 -3.4769853 -3.1592443 -3.1592045 -3.1589296 -3.1589110 -3.1578524 -3.1578391 -3.1577480 -3.1577451 -3.1569314 -3.1569207 -0.6085770 -0.5997089 -0.0186945 -0.0110295 0.1310447 0.1410070 0.1425286 0.1542702 0.2889066 0.3140733 0.3222541 0.3222754 0.3389185 0.3413891 0.4662921 0.4794222 0.4895550 0.5027927 0.7266625 0.7628950 0.9038164 0.9383547 0.9837099 1.0118072 1.0766583 1.1340559 1.2965805 1.3351882 1.3408973 1.4096704 1.4416583 1.4562759 1.5568725 1.6499457 1.6723627 1.7431163 1.7721293 1.7866304 1.9266270 1.9975612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 398.046 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.41667 62 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4889833 -3.4888120 -3.4874691 -3.4872991 -3.4773215 -3.4769851 -3.1592436 -3.1592008 -3.1589308 -3.1588875 -3.1578448 -3.1578361 -3.1577452 -3.1577343 -3.1569360 -3.1569200 -0.6065133 -0.6012573 -0.0247024 -0.0181627 0.1404226 0.1415748 0.1472482 0.1546923 0.2886483 0.3151266 0.3206274 0.3221247 0.3385708 0.3409613 0.4777005 0.4862183 0.4927151 0.5025611 0.7145059 0.7373807 0.9185214 0.9467115 0.9737042 0.9980949 1.0716254 1.1260956 1.3110459 1.3381749 1.3969145 1.4289343 1.4583874 1.4636926 1.5325344 1.6104262 1.6556094 1.6674682 1.7205399 1.7606793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.50000 63 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4889832 -3.4888112 -3.4874697 -3.4872981 -3.4773222 -3.4769853 -3.1592329 -3.1591987 -3.1589144 -3.1588877 -3.1578522 -3.1578350 -3.1577437 -3.1577268 -3.1569314 -3.1569298 -0.6052779 -0.6023041 -0.0266665 -0.0207142 0.1402193 0.1467126 0.1473895 0.1548377 0.2885588 0.3157783 0.3197307 0.3220707 0.3384655 0.3407830 0.4854120 0.4856074 0.4940792 0.5022763 0.7132207 0.7249203 0.9263627 0.9485368 0.9704307 0.9932606 1.0680218 1.1197122 1.3219723 1.3461307 1.4164064 1.4291265 1.4568518 1.4854334 1.5297383 1.5936791 1.6211168 1.6578852 1.6989436 1.7506467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5545.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3169.048 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.00000 64 MATRIX SIZE 550 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4882303 -3.4882303 -3.4880540 -3.4880540 -3.4771526 -3.4771526 -3.1592215 -3.1592215 -3.1589241 -3.1589241 -3.1578391 -3.1578391 -3.1577444 -3.1577444 -3.1569392 -3.1569392 -0.6044493 -0.6044493 0.0228678 0.0228678 0.0931843 0.0931843 0.1480626 0.1480626 0.3062967 0.3062967 0.3183700 0.3183700 0.3399202 0.3399202 0.4416134 0.4416134 0.4900492 0.4900492 0.8379089 0.8379089 0.8900914 0.8900914 1.0319967 1.0319967 1.0750181 1.0750181 1.2033284 1.2033284 1.4692879 1.4692879 1.5333323 1.5333323 1.5424994 1.5424994 1.6282330 1.6282330 1.9441856 1.9441856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8318.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3697.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.500 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.08333 65 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4882308 -3.4882308 -3.4880547 -3.4880547 -3.4771517 -3.4771517 -3.1592222 -3.1592222 -3.1589242 -3.1589242 -3.1578349 -3.1578349 -3.1577514 -3.1577514 -3.1569049 -3.1569049 -0.6043418 -0.6043418 0.0174191 0.0174191 0.0990669 0.0990669 0.1480203 0.1480203 0.3062063 0.3062063 0.3183743 0.3183743 0.3397073 0.3397073 0.4439789 0.4439789 0.4906138 0.4906138 0.8276767 0.8276767 0.8910495 0.8910495 1.0444191 1.0444191 1.0629411 1.0629411 1.2211234 1.2211234 1.4384391 1.4384391 1.4975342 1.4975342 1.5911881 1.5911881 1.6522196 1.6522196 1.9285664 1.9285664 1.9606983 1.9606983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8318.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3169.048 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.16667 66 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4882305 -3.4882305 -3.4880549 -3.4880549 -3.4771527 -3.4771527 -3.1592230 -3.1592230 -3.1589240 -3.1589240 -3.1578413 -3.1578413 -3.1577466 -3.1577466 -3.1569156 -3.1569156 -0.6040480 -0.6040480 0.0055110 0.0055110 0.1121442 0.1121442 0.1479069 0.1479069 0.3059824 0.3059824 0.3183858 0.3183858 0.3390700 0.3390700 0.4507956 0.4507956 0.4921770 0.4921770 0.8021702 0.8021702 0.8964633 0.8964633 1.0385496 1.0385496 1.0721353 1.0721353 1.2626847 1.2626847 1.3777079 1.3777079 1.4976549 1.4976549 1.5863075 1.5863075 1.7375262 1.7375262 1.8734416 1.8734416 1.8856596 1.8856596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.25000 67 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4882286 -3.4882286 -3.4880529 -3.4880529 -3.4771519 -3.4771519 -3.1592045 -3.1592045 -3.1588934 -3.1588934 -3.1578205 -3.1578205 -3.1577262 -3.1577262 -3.1569091 -3.1569091 -0.6036451 -0.6036451 -0.0070900 -0.0070900 0.1263133 0.1263133 0.1477655 0.1477655 0.3056912 0.3056912 0.3183945 0.3183945 0.3381799 0.3381799 0.4611208 0.4611208 0.4943463 0.4943463 0.7715601 0.7715601 0.9069923 0.9069923 1.0143425 1.0143425 1.0978076 1.0978076 1.3153631 1.3153631 1.3329483 1.3329483 1.5037900 1.5037900 1.5663339 1.5663339 1.7870193 1.7870193 1.8054932 1.8054932 1.8633748 1.8633748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.33333 68 MATRIX SIZE 544 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4882290 -3.4882290 -3.4880536 -3.4880536 -3.4771524 -3.4771524 -3.1592301 -3.1592301 -3.1589030 -3.1589030 -3.1578333 -3.1578333 -3.1577356 -3.1577356 -3.1569298 -3.1569298 -0.6032407 -0.6032407 -0.0174372 -0.0174372 0.1381848 0.1381848 0.1476122 0.1476122 0.3053915 0.3053915 0.3183695 0.3183695 0.3372484 0.3372484 0.4728764 0.4728764 0.4965307 0.4965307 0.7434025 0.7434025 0.9206979 0.9206979 0.9951569 0.9951569 1.1061317 1.1061317 1.3185619 1.3185619 1.3734565 1.3734565 1.5045120 1.5045120 1.5494651 1.5494651 1.7054589 1.7054589 1.7614812 1.7614812 1.9614781 1.9614781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4340.569 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.41667 69 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4882299 -3.4882299 -3.4880540 -3.4880540 -3.4771531 -3.4771531 -3.1592365 -3.1592365 -3.1589315 -3.1589315 -3.1578481 -3.1578481 -3.1577446 -3.1577446 -3.1569378 -3.1569378 -0.6029442 -0.6029442 -0.0241045 -0.0241045 0.1459449 0.1459449 0.1475018 0.1475018 0.3051715 0.3051715 0.3183355 0.3183355 0.3365438 0.3365438 0.4827218 0.4827218 0.4981476 0.4981476 0.7232559 0.7232559 0.9336955 0.9336955 0.9830027 0.9830027 1.0981588 1.0981588 1.3297090 1.3297090 1.4306343 1.4306343 1.4890740 1.4890740 1.5498470 1.5498470 1.6343753 1.6343753 1.7202573 1.7202573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.50000 70 MATRIX SIZE 546 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4882299 -3.4882299 -3.4880532 -3.4880532 -3.4771534 -3.4771534 -3.1592372 -3.1592372 -3.1589309 -3.1589309 -3.1578480 -3.1578480 -3.1577379 -3.1577379 -3.1569480 -3.1569480 -0.6028351 -0.6028351 -0.0263976 -0.0263976 0.1474638 0.1474638 0.1486331 0.1486331 0.3050975 0.3050975 0.3183217 0.3183217 0.3362766 0.3362766 0.4866643 0.4866643 0.4987448 0.4987448 0.7158299 0.7158299 0.9394383 0.9394383 0.9788547 0.9788547 1.0921243 1.0921243 1.3395194 1.3395194 1.4623608 1.4623608 1.4781363 1.4781363 1.5536133 1.5536133 1.5980384 1.5980384 1.7040168 1.7040168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5606.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3737.702 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.586 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.00000 71 MATRIX SIZE 552 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4925076 -3.4921843 -3.4840530 -3.4837394 -3.4781081 -3.4762291 -3.1593248 -3.1592242 -3.1588821 -3.1588751 -3.1577808 -3.1577732 -3.1577511 -3.1577441 -3.1569559 -3.1569111 -0.6693018 -0.5835363 -0.0299670 0.1117267 0.1182239 0.1258865 0.1561049 0.1629341 0.2185904 0.3388148 0.3464117 0.3778752 0.3991555 0.4006480 0.4475039 0.4520137 0.5305812 0.5441939 0.6175914 0.7648854 0.8256282 0.8948653 0.9096727 0.9304916 1.2687101 1.2785950 1.3440860 1.3446872 1.3601626 1.3913876 1.4066774 1.4531342 1.4678454 1.5078399 1.5784843 1.5820832 1.7233588 1.7547815 1.8482764 1.9785290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 555 allocate HS 2.4 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 555 128 allocate hpanel 0.5 MB dimensions 555 128 allocate spanelus 0.5 MB dimensions 555 128 allocate slen 0.5 MB dimensions 555 128 allocate x2 0.5 MB dimensions 555 128 allocate legendre 7.0 MB dimensions 555 13 128 allocate al,bl (row) 0.2 MB dimensions 555 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 555 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5698.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2849.231 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.08333 72 MATRIX SIZE 555 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925086 -3.4921849 -3.4840530 -3.4837372 -3.4781086 -3.4762292 -3.1593313 -3.1592224 -3.1588818 -3.1588463 -3.1578044 -3.1577878 -3.1577527 -3.1577442 -3.1569596 -3.1569310 -0.6681132 -0.5852196 -0.0278052 0.1075731 0.1182255 0.1236761 0.1588936 0.1653382 0.2186042 0.3393555 0.3467401 0.3779414 0.3991305 0.4010481 0.4434470 0.4521100 0.5322810 0.5409859 0.6234352 0.7659663 0.8251921 0.8980249 0.9133014 0.9304816 1.2409553 1.2703154 1.3153627 1.3410107 1.3647931 1.3871257 1.4240388 1.4745255 1.4752771 1.5044721 1.5918549 1.6044204 1.7318729 1.7658116 1.8375189 1.9718111 1.9773789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8183.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3117.473 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.16667 73 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925076 -3.4921834 -3.4840526 -3.4837363 -3.4781086 -3.4762243 -3.1593231 -3.1591849 -3.1588784 -3.1588416 -3.1577921 -3.1577752 -3.1577420 -3.1577299 -3.1569354 -3.1568923 -0.6646086 -0.5900659 -0.0214803 0.0980995 0.1165954 0.1189324 0.1652440 0.1712257 0.2186044 0.3405983 0.3476981 0.3784632 0.3991056 0.4022001 0.4352669 0.4524310 0.5322959 0.5323243 0.6422337 0.7689251 0.8237806 0.9028864 0.9232491 0.9351580 1.1804637 1.2407811 1.3023822 1.3248687 1.3360562 1.3903026 1.4525006 1.4831099 1.4945462 1.5391021 1.6241827 1.6615563 1.7562774 1.7680892 1.8455857 1.8950859 1.9549030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3597.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 430.686 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.25000 74 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925075 -3.4921833 -3.4840526 -3.4837356 -3.4781078 -3.4762248 -3.1593233 -3.1591835 -3.1588714 -3.1588401 -3.1577801 -3.1577707 -3.1577349 -3.1577217 -3.1569314 -3.1569007 -0.6589866 -0.5975004 -0.0114607 0.0854079 0.1136603 0.1140107 0.1723987 0.1782231 0.2186010 0.3416025 0.3489771 0.3801685 0.3990629 0.4039582 0.4281829 0.4530023 0.5205514 0.5267622 0.6723814 0.7729179 0.8214035 0.9018539 0.9368157 0.9517692 1.1169049 1.2056930 1.2821901 1.2877047 1.3179704 1.4189671 1.4663618 1.4780032 1.5274053 1.5884371 1.6708225 1.7272541 1.7340035 1.8172610 1.8242560 1.8780516 1.9245471 1.9935520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.33333 75 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925072 -3.4921819 -3.4840520 -3.4837359 -3.4781062 -3.4762239 -3.1593187 -3.1591712 -3.1588625 -3.1588388 -3.1577588 -3.1577473 -3.1577254 -3.1577196 -3.1569120 -3.1568901 -0.6516479 -0.6066278 0.0015205 0.0704366 0.1100500 0.1106836 0.1786583 0.1844781 0.2185791 0.3417673 0.3503006 0.3833032 0.3990296 0.4059932 0.4238852 0.4538625 0.5086030 0.5184122 0.7076516 0.7764492 0.8186033 0.8978805 0.9499974 0.9754537 1.0610014 1.1804404 1.2429930 1.2462522 1.3241562 1.4536490 1.4588529 1.4974468 1.5710354 1.6094642 1.6975011 1.7355346 1.7497369 1.8252842 1.8276892 1.9118207 1.9209129 1.9600228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7829.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2982.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.41667 76 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925054 -3.4921827 -3.4840513 -3.4837362 -3.4781074 -3.4762229 -3.1593198 -3.1591639 -3.1588516 -3.1588382 -3.1577610 -3.1577374 -3.1577343 -3.1577242 -3.1569377 -3.1568767 -0.6435392 -0.6160314 0.0162628 0.0544233 0.1075231 0.1085883 0.1828966 0.1887426 0.2185567 0.3413841 0.3513015 0.3866098 0.3990051 0.4077346 0.4218915 0.4548275 0.4994555 0.5112868 0.7400934 0.7767755 0.8163136 0.8946965 0.9590370 0.9973791 1.0199271 1.1725952 1.2090914 1.2112027 1.3297501 1.4552966 1.4871357 1.5178253 1.5969085 1.6189004 1.6866322 1.7134800 1.7844999 1.8175758 1.8408753 1.9017311 1.9641367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2966.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.50000 77 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4925047 -3.4921816 -3.4840522 -3.4837369 -3.4781091 -3.4762219 -3.1593369 -3.1591522 -3.1588512 -3.1588369 -3.1577487 -3.1577312 -3.1577233 -3.1577169 -3.1569458 -3.1568759 -0.6386032 -0.6214383 0.0269671 0.0432772 0.1066671 0.1078403 0.1843928 0.1902479 0.2185403 0.3411527 0.3516767 0.3880415 0.3989869 0.4084332 0.4213517 0.4553090 0.4959637 0.5084922 0.7571695 0.7731494 0.8154286 0.8935509 0.9623628 1.0037565 1.0069048 1.1817897 1.1869274 1.1956683 1.3318015 1.4545356 1.5033910 1.5299740 1.5835169 1.6529058 1.6559237 1.7351433 1.7560414 1.8073550 1.8771102 1.9087420 1.9691896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 8409.830 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3737.702 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.586 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.00000 78 MATRIX SIZE 552 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4924747 -3.4918368 -3.4844024 -3.4837784 -3.4780637 -3.4762710 -3.1593234 -3.1591936 -3.1588792 -3.1588515 -3.1577862 -3.1577776 -3.1577642 -3.1577423 -3.1569524 -3.1569174 -0.6657361 -0.5832555 -0.0239819 0.1091757 0.1139711 0.1270559 0.1425143 0.1618875 0.2223381 0.3384915 0.3453030 0.3621320 0.3951208 0.3965984 0.4516088 0.4593954 0.5128546 0.5397815 0.6431932 0.7700922 0.8411610 0.8936170 0.9219210 0.9458891 1.2276863 1.2508152 1.2940825 1.3243326 1.3714668 1.4023141 1.4182754 1.4631534 1.4737224 1.5565882 1.5879627 1.5939927 1.7776070 1.8014352 1.8109178 1.9881026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5545.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3169.048 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.08333 79 MATRIX SIZE 550 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4924743 -3.4918361 -3.4844019 -3.4837785 -3.4780635 -3.4762685 -3.1593204 -3.1591829 -3.1588769 -3.1588503 -3.1578018 -3.1577631 -3.1577566 -3.1577420 -3.1569389 -3.1569190 -0.6645797 -0.5848539 -0.0221363 0.1032458 0.1156754 0.1244634 0.1461338 0.1641941 0.2223297 0.3389254 0.3455475 0.3625807 0.3950915 0.3968890 0.4517097 0.4544672 0.5164367 0.5371086 0.6471865 0.7718582 0.8416565 0.8955979 0.9238464 0.9471021 1.2179880 1.2288024 1.2995351 1.3025345 1.3711695 1.3779192 1.4494890 1.4752800 1.4970014 1.5481965 1.5931202 1.6135771 1.7737540 1.7989102 1.8223131 1.9618607 1.9952656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.16667 80 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4924740 -3.4918349 -3.4844023 -3.4837776 -3.4780641 -3.4762660 -3.1593180 -3.1591743 -3.1588703 -3.1588464 -3.1577882 -3.1577710 -3.1577492 -3.1577339 -3.1569329 -3.1568876 -0.6611715 -0.5894630 -0.0167141 0.0924601 0.1153329 0.1197095 0.1535351 0.1698348 0.2222992 0.3397580 0.3462860 0.3642350 0.3950353 0.3977157 0.4446525 0.4526165 0.5188428 0.5312489 0.6609519 0.7765880 0.8424924 0.8992120 0.9296825 0.9522736 1.1658002 1.2100598 1.2774145 1.2928792 1.3448509 1.3822539 1.4667601 1.5033747 1.5342080 1.5600664 1.6113965 1.6623953 1.7401991 1.8138361 1.8600674 1.8979836 1.9799851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3066.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.25000 81 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4924728 -3.4918340 -3.4844023 -3.4837774 -3.4780641 -3.4762663 -3.1593136 -3.1591655 -3.1588665 -3.1588405 -3.1577815 -3.1577712 -3.1577418 -3.1577333 -3.1569324 -3.1568965 -0.6557079 -0.5965513 -0.0080465 0.0793799 0.1129391 0.1154199 0.1613833 0.1765524 0.2222388 0.3400640 0.3475013 0.3676369 0.3949695 0.3989307 0.4364717 0.4537923 0.5114996 0.5261159 0.6856333 0.7829277 0.8427554 0.9003780 0.9369506 0.9650080 1.1065846 1.1832250 1.2528315 1.2927775 1.3092431 1.3969461 1.4884695 1.4942521 1.5688074 1.6104753 1.6424321 1.7048229 1.7301635 1.8175932 1.8556918 1.9203828 1.9482912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2966.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.33333 82 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4924716 -3.4918332 -3.4844023 -3.4837772 -3.4780622 -3.4762656 -3.1593197 -3.1591508 -3.1588630 -3.1588270 -3.1577719 -3.1577560 -3.1577391 -3.1577247 -3.1569031 -3.1568880 -0.6485812 -0.6052846 0.0033440 0.0647662 0.1099516 0.1123755 0.1680549 0.1825786 0.2221582 0.3396725 0.3488786 0.3723431 0.3949026 0.4003091 0.4312563 0.4555510 0.5003266 0.5197650 0.7172759 0.7889373 0.8422463 0.8989887 0.9406461 0.9851143 1.0523711 1.1656789 1.2188690 1.2691416 1.3095766 1.4180661 1.4750970 1.5092753 1.6061712 1.6256657 1.6795834 1.7271946 1.7512583 1.8075163 1.8763365 1.9366453 1.9524964 1.9817321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2982.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.41667 83 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4924711 -3.4918339 -3.4844020 -3.4837769 -3.4780633 -3.4762654 -3.1593198 -3.1591476 -3.1588528 -3.1588294 -3.1577737 -3.1577433 -3.1577352 -3.1577317 -3.1569300 -3.1568840 -0.6407067 -0.6143240 0.0166408 0.0494776 0.1077884 0.1104635 0.1725060 0.1866947 0.2220779 0.3390943 0.3499254 0.3765800 0.3948503 0.4014505 0.4287142 0.4575716 0.4910138 0.5137155 0.7478787 0.7916895 0.8411760 0.8972450 0.9404753 1.0040815 1.0128755 1.1612916 1.1949815 1.2312761 1.3265227 1.4442878 1.4614690 1.5083179 1.6021846 1.6643832 1.6940458 1.7545797 1.7677605 1.8366331 1.8784629 1.8843878 1.9177960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7699.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2933.155 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.50000 84 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4924707 -3.4918330 -3.4844017 -3.4837786 -3.4780626 -3.4762639 -3.1593260 -3.1591471 -3.1588536 -3.1588441 -3.1577500 -3.1577290 -3.1577282 -3.1577273 -3.1569307 -3.1568721 -0.6358966 -0.6195583 0.0274066 0.0380349 0.1070333 0.1097984 0.1740687 0.1881532 0.2220356 0.3388485 0.3503185 0.3783054 0.3948249 0.4018978 0.4280237 0.4586319 0.4872680 0.5112171 0.7631820 0.7905231 0.8404294 0.8966072 0.9398002 0.9952554 1.0147548 1.1600972 1.1951493 1.2077606 1.3339274 1.4558286 1.4640766 1.4941245 1.6053276 1.6686978 1.6989178 1.7841864 1.8108821 1.8152849 1.8424590 1.8623668 1.9591558 1.9611893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.00000 85 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4923084 -3.4913758 -3.4848659 -3.4839520 -3.4779902 -3.4763393 -3.1592988 -3.1591724 -3.1588532 -3.1588447 -3.1577834 -3.1577716 -3.1577572 -3.1577387 -3.1569456 -3.1569019 -0.6599883 -0.5830316 -0.0141814 0.0957423 0.1144549 0.1245332 0.1287064 0.1612400 0.2285355 0.3354540 0.3377763 0.3566851 0.3885109 0.3897222 0.4514223 0.4651029 0.4938512 0.5357800 0.6725122 0.7756259 0.8566912 0.9092760 0.9409628 0.9644192 1.1835548 1.2219765 1.2469181 1.3017716 1.3582915 1.4053204 1.4224302 1.4637678 1.4971951 1.6194619 1.6205983 1.6348569 1.7668851 1.8426889 1.8558317 1.9589069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.08333 86 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4923083 -3.4913752 -3.4848667 -3.4839518 -3.4779910 -3.4763368 -3.1592976 -3.1591724 -3.1588530 -3.1588520 -3.1577867 -3.1577762 -3.1577687 -3.1577385 -3.1569376 -3.1569014 -0.6588877 -0.5844906 -0.0129670 0.0911801 0.1141833 0.1243853 0.1312536 0.1633264 0.2285023 0.3353981 0.3382823 0.3573349 0.3884808 0.3899138 0.4515962 0.4589750 0.4997869 0.5336161 0.6740199 0.7784760 0.8589703 0.9093308 0.9402130 0.9676489 1.1725661 1.2038835 1.2584702 1.2886828 1.3550205 1.3644999 1.4701982 1.4852711 1.5117011 1.5910557 1.6288880 1.6521769 1.7502204 1.8508484 1.8667654 1.9530920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.16667 87 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4923084 -3.4913749 -3.4848667 -3.4839520 -3.4779924 -3.4763351 -3.1593076 -3.1591550 -3.1588515 -3.1588492 -3.1577962 -3.1577759 -3.1577607 -3.1577392 -3.1569304 -3.1569067 -0.6556459 -0.5887074 -0.0093239 0.0809669 0.1133917 0.1214899 0.1387804 0.1684070 0.2284105 0.3353019 0.3395631 0.3593013 0.3884171 0.3904398 0.4480440 0.4537376 0.5060881 0.5287844 0.6811313 0.7856929 0.8644922 0.9082328 0.9410036 0.9750087 1.1329131 1.1914341 1.2463530 1.2691778 1.3424133 1.3578466 1.4940770 1.5171968 1.5602804 1.5799494 1.6384127 1.6807992 1.7101232 1.8786890 1.8830906 1.9216021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.25000 88 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4923072 -3.4913741 -3.4848666 -3.4839519 -3.4779923 -3.4763345 -3.1593006 -3.1591459 -3.1588515 -3.1588462 -3.1577893 -3.1577811 -3.1577566 -3.1577336 -3.1569234 -3.1568910 -0.6504552 -0.5952207 -0.0032729 0.0684334 0.1122300 0.1180194 0.1470529 0.1744535 0.2282622 0.3352119 0.3411338 0.3625056 0.3883337 0.3912136 0.4411097 0.4553288 0.5028096 0.5246258 0.6977750 0.7946408 0.8705274 0.9040350 0.9447768 0.9847251 1.0850380 1.1707247 1.2179959 1.2744320 1.3256035 1.3608512 1.5056196 1.5241757 1.5831844 1.6265491 1.6443810 1.7081074 1.7198107 1.8385921 1.9132390 1.9557289 1.9786282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.33333 89 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4923066 -3.4913744 -3.4848664 -3.4839510 -3.4779903 -3.4763347 -3.1592851 -3.1591371 -3.1588453 -3.1588357 -3.1577880 -3.1577608 -3.1577389 -3.1577294 -3.1569059 -3.1568822 -0.6436951 -0.6032931 0.0050869 0.0548594 0.1108992 0.1152903 0.1540762 0.1798947 0.2280864 0.3351686 0.3425442 0.3662403 0.3882505 0.3920810 0.4375431 0.4580534 0.4931792 0.5200076 0.7233559 0.8022933 0.8753775 0.8963310 0.9478066 0.9966442 1.0399833 1.1527842 1.1934045 1.2832186 1.3090501 1.3721651 1.4896766 1.5157700 1.6175163 1.6397350 1.6782155 1.7580854 1.7688717 1.7963727 1.9269632 1.9337301 1.9754231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3479.796 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.41667 90 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4923059 -3.4913742 -3.4848662 -3.4839513 -3.4779914 -3.4763342 -3.1592817 -3.1591354 -3.1588476 -3.1588365 -3.1577866 -3.1577624 -3.1577461 -3.1577440 -3.1569229 -3.1568773 -0.6362285 -0.6117142 0.0155216 0.0410605 0.1097570 0.1137291 0.1587494 0.1836267 0.2279286 0.3351451 0.3435066 0.3692518 0.3881796 0.3927682 0.4368309 0.4613412 0.4836453 0.5150461 0.7517415 0.8041313 0.8785106 0.8876655 0.9491560 0.9962903 1.0181338 1.1377984 1.1898274 1.2509197 1.3319106 1.3937726 1.4666098 1.4810845 1.6415398 1.6830121 1.7222799 1.7519228 1.8178674 1.8288208 1.8686129 1.8926284 1.9462157 1.9945024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.50000 91 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4923060 -3.4913743 -3.4848668 -3.4839515 -3.4779909 -3.4763333 -3.1592899 -3.1591418 -3.1588543 -3.1588437 -3.1577853 -3.1577575 -3.1577417 -3.1577412 -3.1569235 -3.1568735 -0.6316442 -0.6166468 0.0267818 0.0286373 0.1092993 0.1132413 0.1603868 0.1849503 0.2278619 0.3351417 0.3438510 0.3703983 0.3881393 0.3930364 0.4370193 0.4633085 0.4792209 0.5128324 0.7679278 0.8004585 0.8785920 0.8848875 0.9502248 0.9842922 1.0218000 1.1299425 1.2008643 1.2271546 1.3456481 1.4139862 1.4474451 1.4609229 1.6545793 1.7007082 1.7486524 1.7578622 1.8188697 1.8266348 1.8838809 1.8933842 1.9100687 1.9360229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3597.303 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.00000 92 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4920164 -3.4908170 -3.4854310 -3.4842534 -3.4778921 -3.4764313 -3.1592700 -3.1591880 -3.1588676 -3.1588458 -3.1577951 -3.1577792 -3.1577680 -3.1577323 -3.1569318 -3.1569071 -0.6523535 -0.5832086 -0.0008500 0.0795703 0.0950750 0.1235075 0.1309117 0.1603112 0.2370579 0.3229492 0.3365010 0.3563605 0.3797021 0.3804367 0.4512336 0.4643413 0.4776097 0.5304838 0.7035462 0.7823109 0.8635603 0.9416639 0.9729036 0.9755655 1.1454602 1.1911545 1.2068266 1.2943388 1.3225881 1.4140011 1.4185336 1.4422853 1.5623499 1.6505880 1.6812057 1.7063347 1.7294663 1.8611198 1.9021311 1.9571459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.08333 93 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4920159 -3.4908165 -3.4854309 -3.4842529 -3.4778925 -3.4764290 -3.1592721 -3.1591686 -3.1588599 -3.1588542 -3.1577878 -3.1577809 -3.1577440 -3.1577339 -3.1569308 -3.1569037 -0.6513347 -0.5844763 -0.0008509 0.0753283 0.0976769 0.1247404 0.1302840 0.1620981 0.2369966 0.3231222 0.3366534 0.3569266 0.3796764 0.3805563 0.4508340 0.4579229 0.4860666 0.5287765 0.7014174 0.7866764 0.8664887 0.9412127 0.9633865 0.9865071 1.1307397 1.1830535 1.2181769 1.2860403 1.3225210 1.3613729 1.4417567 1.5035574 1.5656520 1.6141966 1.6909938 1.7118985 1.7251043 1.8670835 1.9200741 1.9593259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.16667 94 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4920155 -3.4908167 -3.4854315 -3.4842535 -3.4778944 -3.4764280 -3.1592724 -3.1591501 -3.1588598 -3.1588469 -3.1577966 -3.1577949 -3.1577619 -3.1577337 -3.1569218 -3.1569007 -0.6483374 -0.5881537 -0.0004695 0.0658882 0.1028120 0.1243082 0.1323400 0.1664336 0.2368265 0.3237366 0.3369021 0.3585052 0.3796061 0.3808702 0.4465124 0.4554366 0.4957339 0.5247410 0.6997453 0.7964094 0.8730441 0.9397267 0.9559506 0.9983261 1.0970175 1.1806431 1.2117126 1.2675784 1.3288155 1.3340546 1.4732160 1.5541911 1.5695985 1.6036433 1.6857352 1.6969713 1.7331054 1.9087396 1.9195172 1.9656978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3479.796 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.25000 95 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4920146 -3.4908166 -3.4854311 -3.4842529 -3.4778940 -3.4764277 -3.1592685 -3.1591459 -3.1588609 -3.1588502 -3.1577956 -3.1577756 -3.1577451 -3.1577383 -3.1569107 -3.1568908 -0.6435479 -0.5938695 0.0011383 0.0543056 0.1081018 0.1213892 0.1375817 0.1716034 0.2365705 0.3249610 0.3368284 0.3607572 0.3795295 0.3813315 0.4426942 0.4574779 0.4969574 0.5214104 0.7060260 0.8064405 0.8774745 0.9358543 0.9550800 1.0068469 1.0628308 1.1616523 1.1960211 1.2691889 1.3195706 1.3396961 1.4898245 1.5416645 1.5674768 1.6666907 1.6707341 1.7100458 1.7592901 1.8839267 1.9456673 1.9873116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3479.796 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.33333 96 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4920150 -3.4908173 -3.4854311 -3.4842525 -3.4778925 -3.4764280 -3.1592699 -3.1591508 -3.1588621 -3.1588554 -3.1578024 -3.1577833 -3.1577409 -3.1577366 -3.1569080 -3.1568834 -0.6373273 -0.6010143 0.0047003 0.0421452 0.1120762 0.1189667 0.1427736 0.1762854 0.2362857 0.3268187 0.3360992 0.3630341 0.3794471 0.3818273 0.4428021 0.4608637 0.4896921 0.5187975 0.7232244 0.8115987 0.8766154 0.9298544 0.9606282 1.0040963 1.0414945 1.1330714 1.1892828 1.2850130 1.3189937 1.3366079 1.4737507 1.5218728 1.5833557 1.6738545 1.7266438 1.7485245 1.8044285 1.8506777 1.8929443 1.9774758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7917.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.41667 97 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4920160 -3.4908178 -3.4854313 -3.4842524 -3.4778925 -3.4764277 -3.1592741 -3.1591545 -3.1588652 -3.1588584 -3.1578082 -3.1577763 -3.1577421 -3.1577401 -3.1569140 -3.1568826 -0.6304664 -0.6085504 0.0104480 0.0306723 0.1136326 0.1182656 0.1464946 0.1795197 0.2360524 0.3290415 0.3346817 0.3646647 0.3793838 0.3822144 0.4457274 0.4650574 0.4799618 0.5154639 0.7484588 0.8038287 0.8768004 0.9237567 0.9675051 0.9873076 1.0413339 1.1084151 1.1998378 1.2642169 1.3431337 1.3528996 1.4340375 1.4893758 1.6294025 1.6954882 1.7733933 1.7801905 1.8108753 1.8381563 1.8714113 1.9431864 1.9551268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.958 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.50000 98 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4920166 -3.4908176 -3.4854298 -3.4842532 -3.4778932 -3.4764283 -3.1592700 -3.1591489 -3.1588645 -3.1588585 -3.1578085 -3.1577879 -3.1577520 -3.1577392 -3.1569245 -3.1568912 -0.6262291 -0.6130343 0.0159305 0.0231886 0.1136986 0.1184612 0.1478452 0.1806774 0.2359638 0.3305017 0.3335092 0.3652421 0.3793635 0.3823619 0.4477299 0.4689490 0.4733872 0.5137640 0.7691707 0.7886490 0.8790728 0.9203847 0.9719694 0.9772563 1.0448258 1.0975260 1.2163041 1.2405798 1.3658101 1.3684245 1.4053116 1.4696392 1.6720511 1.6921520 1.7691242 1.7861313 1.8239668 1.8453052 1.8742861 1.9165290 1.9477326 1.9782580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.00000 99 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4916052 -3.4901773 -3.4860798 -3.4846719 -3.4777736 -3.4765449 -3.1592562 -3.1591638 -3.1588659 -3.1588405 -3.1578117 -3.1577860 -3.1577547 -3.1577318 -3.1569485 -3.1569266 -0.6432464 -0.5842128 0.0155587 0.0626124 0.0714989 0.1259208 0.1336459 0.1588972 0.2476921 0.3133888 0.3345970 0.3543563 0.3693909 0.3696189 0.4489566 0.4626317 0.4647931 0.5236412 0.7357770 0.7920216 0.8693192 0.9681935 0.9710594 1.0207034 1.1102914 1.1644405 1.1791803 1.2906340 1.3130867 1.3768185 1.4383457 1.4441301 1.6255575 1.6774129 1.6891578 1.7610847 1.7798420 1.8276966 1.9213348 1.9961751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.08333 100 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4916051 -3.4901773 -3.4860788 -3.4846723 -3.4777727 -3.4765440 -3.1592704 -3.1591679 -3.1588836 -3.1588700 -3.1578081 -3.1577883 -3.1577483 -3.1577344 -3.1569385 -3.1569032 -0.6423390 -0.5852445 0.0128595 0.0586830 0.0768179 0.1271462 0.1329165 0.1603273 0.2476017 0.3136281 0.3345339 0.3547090 0.3693215 0.3697323 0.4470116 0.4574648 0.4751365 0.5224435 0.7289873 0.7981015 0.8724054 0.9659705 0.9696987 1.0224904 1.0971494 1.1670617 1.1865470 1.2864210 1.3106694 1.3658916 1.4028248 1.5225062 1.5922156 1.6510907 1.7222514 1.7497641 1.7946885 1.8347997 1.9304233 1.9995601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.16667 101 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4916050 -3.4901781 -3.4860784 -3.4846724 -3.4777730 -3.4765436 -3.1592623 -3.1591657 -3.1588907 -3.1588703 -3.1578105 -3.1577897 -3.1577568 -3.1577348 -3.1569262 -3.1568896 -0.6396747 -0.5882513 0.0073345 0.0500364 0.0881076 0.1275592 0.1336138 0.1637981 0.2473510 0.3144224 0.3341483 0.3556440 0.3692290 0.3699651 0.4436772 0.4574223 0.4866926 0.5194138 0.7178174 0.8089064 0.8774261 0.9623320 0.9667855 1.0248355 1.0755765 1.1628932 1.1967932 1.2805396 1.3130848 1.3258830 1.4352374 1.5416540 1.6019163 1.6296612 1.7247941 1.7356971 1.8086761 1.8825916 1.9492758 1.9997182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8138.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.25000 102 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4916061 -3.4901793 -3.4860789 -3.4846720 -3.4777743 -3.4765435 -3.1592680 -3.1591731 -3.1588909 -3.1588824 -3.1578246 -3.1578072 -3.1577584 -3.1577432 -3.1569218 -3.1569095 -0.6354319 -0.5929649 0.0025838 0.0392535 0.1009089 0.1252003 0.1369014 0.1679596 0.2469931 0.3159299 0.3330848 0.3568797 0.3691488 0.3702534 0.4435164 0.4599323 0.4927726 0.5166959 0.7131618 0.8166726 0.8762103 0.9631480 0.9643919 1.0183365 1.0656328 1.1396727 1.2067970 1.2787306 1.3059080 1.3297588 1.4520742 1.5265486 1.5719893 1.6946903 1.7052201 1.7494901 1.8260009 1.9101693 1.9444225 1.9791904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.33333 103 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4916060 -3.4901791 -3.4860790 -3.4846716 -3.4777724 -3.4765435 -3.1592707 -3.1591717 -3.1588887 -3.1588742 -3.1578220 -3.1578086 -3.1577412 -3.1577379 -3.1569150 -3.1568934 -0.6299459 -0.5989243 0.0003528 0.0283711 0.1122790 0.1230355 0.1393957 0.1717949 0.2466159 0.3182486 0.3311330 0.3580440 0.3691002 0.3705357 0.4474508 0.4635587 0.4897129 0.5159673 0.7201304 0.8131255 0.8733347 0.9612488 0.9685495 1.0031959 1.0670958 1.1146315 1.2113851 1.2921100 1.3055507 1.3321242 1.4426923 1.5259236 1.5567394 1.6767573 1.7687261 1.7815829 1.8444433 1.8752851 1.9158161 1.9755822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3066.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.41667 104 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4916064 -3.4901790 -3.4860783 -3.4846721 -3.4777724 -3.4765439 -3.1592711 -3.1591742 -3.1588813 -3.1588751 -3.1578236 -3.1578025 -3.1577481 -3.1577273 -3.1569208 -3.1569003 -0.6239164 -0.6053023 0.0008372 0.0193064 0.1186496 0.1234853 0.1402464 0.1745027 0.2463276 0.3212383 0.3283391 0.3588394 0.3690627 0.3707481 0.4540151 0.4673719 0.4816917 0.5149219 0.7387196 0.7928301 0.8791752 0.9532785 0.9742781 0.9910500 1.0696489 1.0979145 1.2250059 1.2757277 1.3160127 1.3602700 1.4088985 1.5037852 1.5833225 1.6906047 1.7548158 1.8121409 1.8636504 1.8770086 1.8918477 1.9568244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8138.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.50000 105 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4916070 -3.4901795 -3.4860776 -3.4846724 -3.4777731 -3.4765451 -3.1592656 -3.1591701 -3.1588820 -3.1588769 -3.1578284 -3.1578089 -3.1577571 -3.1577427 -3.1569333 -3.1569109 -0.6201742 -0.6091723 0.0020088 0.0151627 0.1191448 0.1256946 0.1401921 0.1754863 0.2462170 0.3238552 0.3257749 0.3591143 0.3690537 0.3708308 0.4582354 0.4701326 0.4756945 0.5141006 0.7646090 0.7653665 0.8844990 0.9467855 0.9779551 0.9862926 1.0696420 1.0932274 1.2439965 1.2516664 1.3330299 1.3661372 1.3984429 1.4810778 1.6205053 1.6682720 1.7767213 1.8040560 1.8506459 1.8586572 1.9219227 1.9784035 1.9983140 1.9988444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.00000 106 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910877 -3.4894755 -3.4867893 -3.4851962 -3.4776343 -3.4766755 -3.1592645 -3.1591716 -3.1589019 -3.1588850 -3.1578106 -3.1578083 -3.1577412 -3.1577267 -3.1569325 -3.1569229 -0.6331949 -0.5864879 0.0342217 0.0469712 0.0507391 0.1256893 0.1368333 0.1569121 0.2601367 0.3075816 0.3321472 0.3484491 0.3585130 0.3587587 0.4440112 0.4551351 0.4649302 0.5153514 0.7687215 0.8056304 0.8763276 0.9530306 0.9853273 1.0620448 1.0756492 1.1435874 1.1713590 1.2810390 1.3294042 1.3612788 1.4554609 1.4629783 1.6158996 1.6827549 1.7447815 1.7736935 1.8177178 1.8716249 1.9031591 1.9169311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8005.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.08333 107 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910886 -3.4894763 -3.4867893 -3.4851963 -3.4776339 -3.4766778 -3.1592650 -3.1591681 -3.1589038 -3.1588799 -3.1578232 -3.1577939 -3.1577447 -3.1577326 -3.1569421 -3.1569102 -0.6324330 -0.5872501 0.0235760 0.0436150 0.0630974 0.1274353 0.1362101 0.1579646 0.2600221 0.3078477 0.3319244 0.3485118 0.3583970 0.3589157 0.4425325 0.4563463 0.4696007 0.5147380 0.7568816 0.8129568 0.8789792 0.9539735 0.9810338 1.0478075 1.0853232 1.1444969 1.1788477 1.2775092 1.3457366 1.3573024 1.3911733 1.5430000 1.5670034 1.6998097 1.7556454 1.7767788 1.8223921 1.8765311 1.8883467 1.9243840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7917.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.16667 108 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910893 -3.4894775 -3.4867893 -3.4851953 -3.4776333 -3.4766776 -3.1592672 -3.1591739 -3.1589047 -3.1588689 -3.1578277 -3.1577847 -3.1577474 -3.1577234 -3.1569305 -3.1568865 -0.6302015 -0.5894828 0.0101275 0.0351305 0.0814078 0.1300112 0.1361859 0.1605125 0.2597153 0.3086930 0.3311125 0.3487258 0.3582502 0.3591998 0.4419953 0.4587722 0.4797866 0.5130519 0.7374096 0.8218697 0.8794377 0.9567368 0.9767872 1.0293530 1.0927778 1.1362090 1.2030055 1.2862423 1.3232240 1.3479264 1.3965247 1.5083694 1.6288634 1.6545675 1.7763050 1.7942177 1.8424751 1.8821896 1.8904492 1.9374728 1.9832195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.25000 109 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910902 -3.4894781 -3.4867894 -3.4851955 -3.4776351 -3.4766773 -3.1592703 -3.1591863 -3.1589061 -3.1588915 -3.1578277 -3.1578153 -3.1577531 -3.1577395 -3.1569294 -3.1569169 -0.6266671 -0.5930223 -0.0003070 0.0244828 0.0991502 0.1292133 0.1392879 0.1635905 0.2592821 0.3102044 0.3294795 0.3489882 0.3581490 0.3595149 0.4451237 0.4620959 0.4891062 0.5113011 0.7229530 0.8219876 0.8735624 0.9609351 0.9785479 1.0158556 1.0887552 1.1273163 1.2290128 1.2955745 1.3072317 1.3417431 1.4104354 1.4940529 1.5851155 1.7185457 1.7332711 1.8171632 1.8541224 1.8968700 1.9100270 1.9425450 1.9816050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.33333 110 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910903 -3.4894777 -3.4867893 -3.4851952 -3.4776336 -3.4766778 -3.1592660 -3.1591793 -3.1589080 -3.1588951 -3.1578335 -3.1578168 -3.1577455 -3.1577442 -3.1569180 -3.1569003 -0.6221314 -0.5975668 -0.0069842 0.0142370 0.1144966 0.1276004 0.1416113 0.1665473 0.2588395 0.3124261 0.3269955 0.3492226 0.3581004 0.3598359 0.4517941 0.4659091 0.4914319 0.5118437 0.7191142 0.8047093 0.8763298 0.9653292 0.9756528 1.0079384 1.0747229 1.1286835 1.2449355 1.2931325 1.3258618 1.3345520 1.4101479 1.5135638 1.5471685 1.6711976 1.7637149 1.8318392 1.8565633 1.9028964 1.9166435 1.9438701 1.9688434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.41667 111 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4910906 -3.4894781 -3.4867891 -3.4851950 -3.4776338 -3.4766788 -3.1592674 -3.1591840 -3.1589009 -3.1588934 -3.1578421 -3.1578238 -3.1577524 -3.1577306 -3.1569283 -3.1569186 -0.6171826 -0.6025251 -0.0100893 0.0065037 0.1243989 0.1284952 0.1409752 0.1687712 0.2585196 0.3151535 0.3239649 0.3493714 0.3580667 0.3600892 0.4603081 0.4689390 0.4872855 0.5133478 0.7278742 0.7775713 0.8873672 0.9616143 0.9734514 1.0009729 1.0637824 1.1337073 1.2650355 1.2878793 1.3091964 1.3660037 1.4033696 1.5132249 1.5481998 1.6552235 1.7175058 1.8232131 1.8759885 1.9083116 1.9316583 1.9561075 1.9753240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8138.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.50000 112 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4910911 -3.4894785 -3.4867884 -3.4851942 -3.4776335 -3.4766793 -3.1592611 -3.1591863 -3.1589016 -3.1588903 -3.1578363 -3.1578245 -3.1577479 -3.1577387 -3.1569398 -3.1569175 -0.6141064 -0.6056052 -0.0107755 0.0034687 0.1249910 0.1340430 0.1382845 0.1696151 0.2584019 0.3170047 0.3219850 0.3494244 0.3580590 0.3601900 0.4661328 0.4691111 0.4839183 0.5137215 0.7422277 0.7564799 0.8942336 0.9545077 0.9767357 0.9964183 1.0602859 1.1362962 1.2738327 1.2856278 1.3124698 1.3554783 1.4193044 1.4930240 1.5752073 1.6288713 1.7322582 1.7760117 1.8846224 1.9214215 1.9365544 1.9551038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8273.457 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3151.793 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.961 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.00000 113 MATRIX SIZE 549 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904814 -3.4887356 -3.4875403 -3.4858083 -3.4774824 -3.4768260 -3.1592485 -3.1591984 -3.1589103 -3.1588798 -3.1578285 -3.1578200 -3.1577458 -3.1577388 -3.1569477 -3.1569357 -0.6228194 -0.5904074 0.0334773 0.0349157 0.0551164 0.1207857 0.1403640 0.1543523 0.2739632 0.3055666 0.3291326 0.3381997 0.3484708 0.3495891 0.4402216 0.4481011 0.4702679 0.5060044 0.8013204 0.8227567 0.8826086 0.9287220 0.9898520 1.0430785 1.0868531 1.1285962 1.1736419 1.2839774 1.3176835 1.4253989 1.4721025 1.4918033 1.5828483 1.6560848 1.7139991 1.7711176 1.8547704 1.8687569 1.9098319 1.9832282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.08333 114 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904818 -3.4887358 -3.4875405 -3.4858076 -3.4774810 -3.4768266 -3.1592476 -3.1591896 -3.1589138 -3.1588876 -3.1578368 -3.1578029 -3.1577493 -3.1577421 -3.1569270 -3.1569055 -0.6222393 -0.5908781 0.0227420 0.0309372 0.0675169 0.1234198 0.1399042 0.1550384 0.2738338 0.3058313 0.3288742 0.3380658 0.3483777 0.3497120 0.4401413 0.4511082 0.4723340 0.5059484 0.7851274 0.8296651 0.8827563 0.9306785 0.9866760 1.0406766 1.0911419 1.1246099 1.1841881 1.2912604 1.3289993 1.4008456 1.4274032 1.5305330 1.5694660 1.6996464 1.7166406 1.7630816 1.8576736 1.8758371 1.8872056 1.9653506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.16667 115 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904826 -3.4887355 -3.4875409 -3.4858071 -3.4774809 -3.4768267 -3.1592655 -3.1591944 -3.1589162 -3.1588945 -3.1578337 -3.1578205 -3.1577403 -3.1577319 -3.1569283 -3.1569119 -0.6205492 -0.5922715 0.0075435 0.0218481 0.0865685 0.1290143 0.1393652 0.1566846 0.2734940 0.3066335 0.3279872 0.3377129 0.3481579 0.3500065 0.4422609 0.4568291 0.4785585 0.5057720 0.7595530 0.8314675 0.8769817 0.9368580 0.9905364 1.0266005 1.1011625 1.1158430 1.2158808 1.3072544 1.3411313 1.3590428 1.4159651 1.4740077 1.6389427 1.6764747 1.7580505 1.8050464 1.8138172 1.8853602 1.8960783 1.9020525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3597.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.25000 116 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904829 -3.4887357 -3.4875413 -3.4858072 -3.4774819 -3.4768262 -3.1592659 -3.1591967 -3.1589177 -3.1588834 -3.1578373 -3.1578189 -3.1577487 -3.1577398 -3.1569223 -3.1569200 -0.6178967 -0.5945195 -0.0050464 0.0108750 0.1048909 0.1323431 0.1412712 0.1586699 0.2730360 0.3079894 0.3263589 0.3372338 0.3479322 0.3503774 0.4478273 0.4624317 0.4873158 0.5056734 0.7372216 0.8160448 0.8759861 0.9451924 0.9923187 1.0178061 1.0833497 1.1340035 1.2482872 1.3111106 1.3338300 1.3683624 1.4021347 1.4592181 1.5944771 1.7282515 1.7472230 1.7875291 1.8207573 1.8672749 1.9175671 1.9278961 1.9656581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3597.303 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.33333 117 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904830 -3.4887363 -3.4875406 -3.4858072 -3.4774807 -3.4768270 -3.1592631 -3.1591983 -3.1589143 -3.1588893 -3.1578443 -3.1578212 -3.1577519 -3.1577441 -3.1569263 -3.1569059 -0.6145377 -0.5974761 -0.0139124 0.0008008 0.1205306 0.1323185 0.1444807 0.1607502 0.2725879 0.3098757 0.3240211 0.3367878 0.3477618 0.3507251 0.4560117 0.4672537 0.4934716 0.5072633 0.7235372 0.7883887 0.8857379 0.9538439 0.9812947 1.0110892 1.0743197 1.1443110 1.2636574 1.3194903 1.3491315 1.3785552 1.3852480 1.4882125 1.5465639 1.6790904 1.7295354 1.7625232 1.8475953 1.8623414 1.9019707 1.9647709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.41667 118 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4904836 -3.4887353 -3.4875406 -3.4858071 -3.4774809 -3.4768277 -3.1592597 -3.1592018 -3.1589161 -3.1588998 -3.1578520 -3.1578393 -3.1577442 -3.1577338 -3.1569347 -3.1569226 -0.6109268 -0.6007935 -0.0188812 -0.0063604 0.1306995 0.1335445 0.1447832 0.1626141 0.2722643 0.3120373 0.3213976 0.3364934 0.3476561 0.3509718 0.4645699 0.4704991 0.4936798 0.5108354 0.7217016 0.7606658 0.8989253 0.9598187 0.9723343 0.9961933 1.0724969 1.1447517 1.2861642 1.3188444 1.3521014 1.3801090 1.4085218 1.5058274 1.5303529 1.6320854 1.6840350 1.7669569 1.7937731 1.8408518 1.9868008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3134.602 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.50000 119 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4904836 -3.4887352 -3.4875409 -3.4858065 -3.4774819 -3.4768282 -3.1592580 -3.1591886 -3.1589237 -3.1589177 -3.1578585 -3.1578406 -3.1577535 -3.1577489 -3.1569443 -3.1569293 -0.6086966 -0.6029161 -0.0204003 -0.0090049 0.1310438 0.1399831 0.1418935 0.1634063 0.2721415 0.3133024 0.3199411 0.3363913 0.3476262 0.3510609 0.4696605 0.4706110 0.4926313 0.5124039 0.7273142 0.7445526 0.9060780 0.9578865 0.9754069 0.9853204 1.0724367 1.1428472 1.3057220 1.3215266 1.3439277 1.3660174 1.4378676 1.4990458 1.5407673 1.5993062 1.6915409 1.7389631 1.7822591 1.8343077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3657.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.918 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.00000 120 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898030 -3.4883096 -3.4879745 -3.4864888 -3.4773199 -3.4769862 -3.1592424 -3.1592110 -3.1589174 -3.1589008 -3.1578389 -3.1578223 -3.1577482 -3.1577469 -3.1569429 -3.1569377 -0.6127849 -0.5961694 0.0249709 0.0251776 0.0756119 0.1102747 0.1440815 0.1512707 0.2884335 0.3060377 0.3250644 0.3263939 0.3416310 0.3430668 0.4390718 0.4432327 0.4776316 0.4961454 0.8309862 0.8412499 0.8838633 0.9037459 0.9887254 1.0153980 1.1042397 1.1192269 1.1802337 1.2404367 1.3934918 1.4815229 1.5065783 1.5233474 1.5523787 1.6101687 1.6270553 1.7035851 1.8802819 1.9305142 1.9680140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5455.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3117.473 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.08333 121 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898024 -3.4883093 -3.4879756 -3.4864878 -3.4773183 -3.4769865 -3.1592374 -3.1592126 -3.1589108 -3.1588989 -3.1578442 -3.1578156 -3.1577442 -3.1577390 -3.1569316 -3.1569137 -0.6124249 -0.5963456 0.0178536 0.0214486 0.0831493 0.1140641 0.1438476 0.1516218 0.2883207 0.3062366 0.3248823 0.3262196 0.3414992 0.3431020 0.4401620 0.4458811 0.4789691 0.4966031 0.8129017 0.8428557 0.8809215 0.9069307 0.9927346 1.0258643 1.0940203 1.1108569 1.1973337 1.2582000 1.3955514 1.4265653 1.4825476 1.5182622 1.5780578 1.6333089 1.6708191 1.7040281 1.8581906 1.9193204 1.9447280 1.9784905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8183.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3117.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.16667 122 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898028 -3.4883095 -3.4879754 -3.4864884 -3.4773189 -3.4769864 -3.1592395 -3.1592153 -3.1589132 -3.1589066 -3.1578478 -3.1578366 -3.1577451 -3.1577342 -3.1569215 -3.1569179 -0.6113861 -0.5968819 0.0047869 0.0115551 0.0985771 0.1227017 0.1434944 0.1524655 0.2880104 0.3068293 0.3243377 0.3256670 0.3411406 0.3431671 0.4442787 0.4522094 0.4829659 0.4978735 0.7838119 0.8274347 0.8797913 0.9147136 1.0075197 1.0269680 1.0905991 1.0998551 1.2346435 1.2934514 1.3692063 1.3946734 1.4408293 1.4985213 1.5931531 1.6654606 1.7087360 1.7778005 1.8081831 1.8625306 1.8948017 1.9668146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.25000 123 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898034 -3.4883086 -3.4879754 -3.4864890 -3.4773188 -3.4769858 -3.1592435 -3.1592139 -3.1589089 -3.1589042 -3.1578430 -3.1578392 -3.1577425 -3.1577394 -3.1569191 -3.1569017 -0.6097877 -0.5977930 -0.0078131 0.0001023 0.1146531 0.1312560 0.1439807 0.1535090 0.2876147 0.3078046 0.3233812 0.3248551 0.3406921 0.3432205 0.4514450 0.4598366 0.4892890 0.4998200 0.7557687 0.7987869 0.8874288 0.9248455 1.0040163 1.0199504 1.0829874 1.1221577 1.2670336 1.3157351 1.3513351 1.3807588 1.4437773 1.4781231 1.5760652 1.6502167 1.7437115 1.7673879 1.8160665 1.8497567 1.8793701 1.9175424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8005.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.33333 124 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898033 -3.4883089 -3.4879747 -3.4864883 -3.4773185 -3.4769863 -3.1592409 -3.1592123 -3.1589019 -3.1588935 -3.1578412 -3.1578345 -3.1577423 -3.1577399 -3.1569250 -3.1569039 -0.6078219 -0.5990694 -0.0175206 -0.0099400 0.1282718 0.1357370 0.1463834 0.1547841 0.2872464 0.3090799 0.3219005 0.3241390 0.3403010 0.3432170 0.4601610 0.4666189 0.4958913 0.5029416 0.7341488 0.7688540 0.8999014 0.9362067 0.9877980 1.0058220 1.0882997 1.1342467 1.2784123 1.3233739 1.3722047 1.4047551 1.4504207 1.4728864 1.5391908 1.6514929 1.6851241 1.7029365 1.7969467 1.8232305 1.9306183 1.9998610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3518.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.41667 125 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4898031 -3.4883091 -3.4879741 -3.4864875 -3.4773182 -3.4769871 -3.1592366 -3.1591952 -3.1589102 -3.1588945 -3.1578556 -3.1578342 -3.1577340 -3.1577296 -3.1569229 -3.1569209 -0.6057839 -0.6006016 -0.0234429 -0.0167594 0.1365608 0.1381448 0.1481543 0.1564972 0.2869947 0.3103819 0.3202764 0.3236879 0.3400508 0.3431890 0.4677192 0.4710631 0.4992921 0.5076310 0.7228068 0.7443153 0.9131081 0.9464159 0.9763458 0.9889864 1.0888586 1.1308732 1.2985041 1.3329193 1.4060777 1.4235717 1.4427012 1.4901080 1.5151327 1.6276845 1.6545175 1.6630356 1.7563184 1.7684087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.50000 126 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4898026 -3.4883093 -3.4879743 -3.4864880 -3.4773189 -3.4769874 -3.1592301 -3.1592023 -3.1589009 -3.1588982 -3.1578552 -3.1578460 -3.1577359 -3.1577324 -3.1569262 -3.1569231 -0.6045617 -0.6016390 -0.0253987 -0.0191898 0.1368643 0.1419790 0.1479813 0.1574335 0.2869020 0.3110152 0.3195005 0.3235284 0.3399635 0.3431747 0.4709883 0.4723777 0.5001862 0.5098977 0.7215058 0.7326856 0.9196883 0.9506686 0.9756771 0.9776225 1.0880294 1.1263444 1.3151340 1.3399214 1.4065274 1.4167400 1.4691652 1.4888232 1.5138921 1.5946227 1.6547041 1.6620402 1.7226218 1.7565046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5606.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5606.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3737.702 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.00000 127 MATRIX SIZE 552 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4890714 -3.4890714 -3.4872196 -3.4872196 -3.4771531 -3.4771531 -3.1592319 -3.1592319 -3.1589206 -3.1589206 -3.1578468 -3.1578468 -3.1577569 -3.1577569 -3.1569437 -3.1569437 -0.6037299 -0.6037299 0.0219358 0.0219358 0.0946693 0.0946693 0.1477820 0.1477820 0.3014344 0.3014344 0.3212821 0.3212821 0.3400368 0.3400368 0.4402103 0.4402103 0.4864544 0.4864544 0.8494521 0.8494521 0.8851023 0.8851023 0.9960861 0.9960861 1.1132789 1.1132789 1.2034497 1.2034497 1.4756156 1.4756156 1.5326708 1.5326708 1.5529239 1.5529239 1.6297913 1.6297913 1.9183058 1.9183058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8318.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3169.048 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.08333 128 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4890718 -3.4890718 -3.4872187 -3.4872187 -3.4771517 -3.4771517 -3.1592346 -3.1592346 -3.1589190 -3.1589190 -3.1578387 -3.1578387 -3.1577436 -3.1577436 -3.1569191 -3.1569191 -0.6036247 -0.6036247 0.0169200 0.0169200 0.0999569 0.0999569 0.1478264 0.1478264 0.3014173 0.3014173 0.3211832 0.3211832 0.3399501 0.3399501 0.4421697 0.4421697 0.4873570 0.4873570 0.8364637 0.8364637 0.8876572 0.8876572 1.0072484 1.0072484 1.1005175 1.1005175 1.2231725 1.2231725 1.4482404 1.4482404 1.5009035 1.5009035 1.5916275 1.5916275 1.6570895 1.6570895 1.8894837 1.8894837 1.9880403 1.9880403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3657.035 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.16667 129 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4890712 -3.4890712 -3.4872185 -3.4872185 -3.4771522 -3.4771522 -3.1592324 -3.1592324 -3.1589057 -3.1589057 -3.1578365 -3.1578365 -3.1577444 -3.1577444 -3.1569227 -3.1569227 -0.6033368 -0.6033368 0.0057271 0.0057271 0.1118202 0.1118202 0.1479950 0.1479950 0.3013867 0.3013867 0.3208826 0.3208826 0.3396751 0.3396751 0.4477009 0.4477009 0.4899613 0.4899613 0.8081638 0.8081638 0.8943998 0.8943998 1.0222255 1.0222255 1.0879880 1.0879880 1.2616851 1.2616851 1.3939705 1.3939705 1.5007295 1.5007295 1.5849540 1.5849540 1.7409475 1.7409475 1.8274061 1.8274061 1.9342142 1.9342142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.25000 130 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4890712 -3.4890712 -3.4872184 -3.4872184 -3.4771523 -3.4771523 -3.1592230 -3.1592230 -3.1589155 -3.1589155 -3.1578408 -3.1578408 -3.1577433 -3.1577433 -3.1569174 -3.1569174 -0.6029422 -0.6029422 -0.0063178 -0.0063178 0.1245216 0.1245216 0.1484366 0.1484366 0.3013807 0.3013807 0.3204127 0.3204127 0.3392662 0.3392662 0.4556656 0.4556656 0.4940316 0.4940316 0.7771386 0.7771386 0.9046613 0.9046613 1.0139548 1.0139548 1.0998725 1.0998725 1.2912486 1.2912486 1.3709410 1.3709410 1.5052724 1.5052724 1.5650127 1.5650127 1.7474574 1.7474574 1.8419685 1.8419685 1.8779966 1.8779966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.33333 131 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4890703 -3.4890703 -3.4872178 -3.4872178 -3.4771522 -3.4771522 -3.1592152 -3.1592152 -3.1589005 -3.1589005 -3.1578357 -3.1578357 -3.1577436 -3.1577436 -3.1569215 -3.1569215 -0.6025456 -0.6025456 -0.0162980 -0.0162980 0.1344703 0.1344703 0.1495133 0.1495133 0.3014281 0.3014281 0.3198727 0.3198727 0.3388383 0.3388383 0.4639545 0.4639545 0.4990916 0.4990916 0.7498988 0.7498988 0.9172764 0.9172764 0.9964503 0.9964503 1.1114491 1.1114491 1.2996500 1.2996500 1.4001601 1.4001601 1.4992959 1.4992959 1.5519631 1.5519631 1.6855467 1.6855467 1.7954156 1.7954156 1.9648917 1.9648917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.41667 132 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4890706 -3.4890706 -3.4872172 -3.4872172 -3.4771522 -3.4771522 -3.1592131 -3.1592131 -3.1588966 -3.1588966 -3.1578424 -3.1578424 -3.1577255 -3.1577255 -3.1569211 -3.1569211 -0.6022549 -0.6022549 -0.0227589 -0.0227589 0.1397756 0.1397756 0.1514005 0.1514005 0.3015044 0.3015044 0.3194180 0.3194180 0.3385036 0.3385036 0.4700318 0.4700318 0.5038514 0.5038514 0.7309310 0.7309310 0.9293742 0.9293742 0.9824025 0.9824025 1.1093199 1.1093199 1.3171441 1.3171441 1.4393331 1.4393331 1.4798727 1.4798727 1.5534810 1.5534810 1.6383480 1.6383480 1.7419888 1.7419888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.50000 133 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4890710 -3.4890710 -3.4872177 -3.4872177 -3.4771528 -3.4771528 -3.1592151 -3.1592151 -3.1589072 -3.1589072 -3.1578522 -3.1578522 -3.1577387 -3.1577387 -3.1569260 -3.1569260 -0.6021482 -0.6021482 -0.0249855 -0.0249855 0.1411659 0.1411659 0.1524938 0.1524938 0.3015346 0.3015346 0.3192345 0.3192345 0.3383764 0.3383764 0.4722064 0.4722064 0.5059159 0.5059159 0.7240400 0.7240400 0.9350478 0.9350478 0.9766487 0.9766487 1.1058464 1.1058464 1.3304118 1.3304118 1.4451415 1.4451415 1.4827951 1.4827951 1.5518670 1.5518670 1.6215445 1.6215445 1.7192739 1.7192739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8318.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3169.048 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.00000 134 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4926021 -3.4913450 -3.4848919 -3.4836637 -3.4780211 -3.4763109 -3.1593099 -3.1591225 -3.1588850 -3.1588684 -3.1577821 -3.1577701 -3.1577670 -3.1577521 -3.1569558 -3.1569023 -0.6622230 -0.5829006 -0.0180602 0.1004797 0.1166078 0.1287295 0.1329780 0.1578471 0.2255797 0.3378874 0.3459113 0.3469699 0.3915918 0.3921121 0.4519561 0.4673031 0.5058900 0.5267658 0.6657495 0.7811942 0.8512256 0.8895478 0.9358527 0.9626422 1.1775284 1.2279658 1.2436616 1.3352972 1.3944431 1.4244899 1.4373422 1.4925662 1.5000218 1.5410943 1.5798018 1.5826706 1.7887297 1.8351883 1.8482736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3597.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.08333 135 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4926019 -3.4913442 -3.4848919 -3.4836619 -3.4780213 -3.4763067 -3.1593072 -3.1591227 -3.1588701 -3.1588474 -3.1578011 -3.1577652 -3.1577443 -3.1577385 -3.1569254 -3.1568890 -0.6610984 -0.5844196 -0.0164971 0.0961970 0.1172429 0.1236191 0.1386408 0.1602537 0.2255697 0.3380002 0.3468920 0.3472465 0.3915216 0.3923095 0.4521808 0.4610677 0.5120431 0.5234482 0.6689732 0.7834401 0.8530433 0.8915401 0.9349899 0.9638167 1.1700197 1.2004704 1.2674826 1.3080560 1.3837414 1.4213476 1.4406185 1.5091242 1.5154383 1.5457845 1.5838817 1.6061563 1.7738725 1.8412665 1.8564728 1.9467856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.16667 136 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4926000 -3.4913436 -3.4848927 -3.4836619 -3.4780214 -3.4763057 -3.1593060 -3.1591648 -3.1588709 -3.1588457 -3.1577854 -3.1577728 -3.1577516 -3.1577273 -3.1569280 -3.1568845 -0.6577855 -0.5888056 -0.0118831 0.0863988 0.1172026 0.1177204 0.1460467 0.1662982 0.2255037 0.3379863 0.3479627 0.3501058 0.3914018 0.3927691 0.4503592 0.4528714 0.5144978 0.5211410 0.6800930 0.7897089 0.8566684 0.8969679 0.9320381 0.9689410 1.1337230 1.1810860 1.2774284 1.2809328 1.3424277 1.4163743 1.4574557 1.5304794 1.5484440 1.5502148 1.6191886 1.6630115 1.7349700 1.8645623 1.8682276 1.8821269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.25000 137 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4926000 -3.4913438 -3.4848927 -3.4836620 -3.4780213 -3.4763059 -3.1593066 -3.1591646 -3.1588720 -3.1588519 -3.1577855 -3.1577817 -3.1577500 -3.1577234 -3.1569157 -3.1568938 -0.6524779 -0.5955673 -0.0044264 0.0740163 0.1128521 0.1158087 0.1530182 0.1735995 0.2253862 0.3376187 0.3489723 0.3553858 0.3913017 0.3933877 0.4416755 0.4541119 0.5023915 0.5248755 0.7008669 0.7987206 0.8594304 0.9028176 0.9259589 0.9818207 1.0850969 1.1593243 1.2634449 1.2862307 1.2910402 1.4257045 1.4745774 1.5180085 1.5784732 1.5932397 1.6572114 1.7182388 1.7204289 1.8084235 1.8981338 1.9217514 1.9823664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.33333 138 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925985 -3.4913437 -3.4848930 -3.4836637 -3.4780202 -3.4763054 -3.1593248 -3.1591517 -3.1588656 -3.1588520 -3.1577855 -3.1577696 -3.1577432 -3.1577376 -3.1569090 -3.1568851 -0.6455601 -0.6039258 0.0055257 0.0602513 0.1092562 0.1139608 0.1587789 0.1801102 0.2252350 0.3371374 0.3500541 0.3614452 0.3912123 0.3940459 0.4363897 0.4560971 0.4899180 0.5229764 0.7292112 0.8082710 0.8608023 0.9057863 0.9160518 1.0034697 1.0375920 1.1436922 1.2366651 1.2422159 1.3104042 1.4428671 1.4869379 1.4999667 1.6070309 1.6446317 1.6466567 1.7105266 1.7683194 1.8352744 1.9206483 1.9346073 1.9699320 1.9805149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3479.796 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.41667 139 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925977 -3.4913425 -3.4848927 -3.4836630 -3.4780210 -3.4763056 -3.1593191 -3.1591406 -3.1588599 -3.1588450 -3.1577826 -3.1577515 -3.1577345 -3.1577320 -3.1569296 -3.1568927 -0.6379159 -0.6126156 0.0174525 0.0459253 0.1070575 0.1125098 0.1626124 0.1845052 0.2251037 0.3367487 0.3508983 0.3663260 0.3911580 0.3946001 0.4340584 0.4588465 0.4796560 0.5191078 0.7581370 0.8142239 0.8613261 0.9051130 0.9063589 1.0009217 1.0274384 1.1403304 1.2031510 1.2101633 1.3380486 1.4621401 1.4777847 1.4968555 1.5886581 1.6572371 1.6966846 1.7136042 1.8132570 1.8578177 1.9040428 1.9054796 1.9144712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5075.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3383.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.50000 140 MATRIX SIZE 534 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4925969 -3.4913429 -3.4848918 -3.4836629 -3.4780189 -3.4763053 -3.1593124 -3.1591379 -3.1588488 -3.1588384 -3.1577809 -3.1577238 -3.1577175 -3.1577156 -3.1569204 -3.1568883 -0.6332301 -0.6176824 0.0284950 0.0340653 0.1063149 0.1119716 0.1639593 0.1860515 0.2250513 0.3366212 0.3512186 0.3682063 0.3911403 0.3948266 0.4335151 0.4607443 0.4750256 0.5172559 0.7728038 0.8144194 0.8614515 0.9002056 0.9063183 0.9864522 1.0392443 1.1421816 1.1865649 1.1978978 1.3518005 1.4677441 1.4716743 1.4987633 1.5789900 1.6421414 1.7449183 1.7450074 1.7983518 1.8465225 1.8661251 1.8807261 1.9833531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3518.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.00000 141 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925935 -3.4907566 -3.4854813 -3.4836825 -3.4779506 -3.4763743 -3.1592767 -3.1591378 -3.1588771 -3.1588470 -3.1577854 -3.1577750 -3.1577444 -3.1577226 -3.1569363 -3.1569053 -0.6565640 -0.5825522 -0.0083690 0.0878702 0.1137375 0.1216530 0.1306732 0.1558471 0.2311379 0.3295400 0.3367061 0.3484497 0.3852494 0.3857527 0.4521679 0.4706217 0.4918014 0.5189851 0.6922161 0.7931654 0.8557818 0.9076730 0.9551432 0.9835404 1.1341803 1.1974420 1.1981308 1.3291327 1.3999908 1.4432525 1.4469235 1.4915616 1.5186730 1.5854233 1.5949788 1.6017364 1.7577387 1.9009611 1.9021182 1.9836178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8005.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.08333 142 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4925925 -3.4907568 -3.4854824 -3.4836823 -3.4779521 -3.4763720 -3.1592703 -3.1591384 -3.1588869 -3.1588452 -3.1578010 -3.1577744 -3.1577502 -3.1577398 -3.1569210 -3.1568942 -0.6554944 -0.5839406 -0.0073776 0.0843152 0.1132548 0.1215958 0.1321533 0.1581925 0.2310873 0.3297443 0.3374627 0.3489053 0.3852615 0.3857804 0.4523217 0.4630645 0.4993676 0.5167303 0.6940589 0.7961753 0.8597466 0.9081160 0.9508554 0.9856302 1.1236352 1.1733039 1.2284763 1.3097705 1.3820287 1.4141394 1.4788098 1.5098675 1.5340790 1.5653554 1.6095556 1.6289999 1.7497191 1.8836720 1.9192632 1.9396447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.16667 143 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4925925 -3.4907572 -3.4854833 -3.4836829 -3.4779528 -3.4763719 -3.1592804 -3.1591512 -3.1588747 -3.1588466 -3.1578040 -3.1577933 -3.1577550 -3.1577359 -3.1569263 -3.1569010 -0.6523457 -0.5879579 -0.0043740 0.0756087 0.1119137 0.1205225 0.1363433 0.1640429 0.2309464 0.3303443 0.3394997 0.3502941 0.3852795 0.3858760 0.4512997 0.4541241 0.5027182 0.5169573 0.7011057 0.8044032 0.8694687 0.9095320 0.9400223 0.9915675 1.0923859 1.1624972 1.2437410 1.2840082 1.3447479 1.4039745 1.4883117 1.5216948 1.5585727 1.5870792 1.6479539 1.6736459 1.7213135 1.8637506 1.8966787 1.9408099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.25000 144 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4925918 -3.4907570 -3.4854833 -3.4836827 -3.4779528 -3.4763712 -3.1592767 -3.1591433 -3.1588631 -3.1588453 -3.1577938 -3.1577850 -3.1577486 -3.1577405 -3.1569104 -3.1568885 -0.6473069 -0.5941760 0.0007017 0.0643924 0.1101609 0.1187877 0.1414381 0.1711184 0.2307273 0.3312072 0.3420595 0.3528169 0.3852839 0.3860645 0.4445576 0.4545429 0.4931341 0.5225363 0.7160078 0.8161227 0.8790948 0.9109069 0.9265194 1.0026283 1.0550944 1.1458401 1.2302597 1.2845422 1.3085763 1.4060867 1.5044794 1.5166648 1.5643204 1.6385954 1.6617426 1.7231056 1.7360794 1.8079075 1.9187938 1.9645456 1.9832091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.33333 145 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4925914 -3.4907571 -3.4854836 -3.4836828 -3.4779518 -3.4763717 -3.1593007 -3.1591572 -3.1588701 -3.1588419 -3.1577975 -3.1577848 -3.1577491 -3.1577398 -3.1569116 -3.1568897 -0.6407494 -0.6019055 0.0078471 0.0521173 0.1085082 0.1171742 0.1459321 0.1774494 0.2304727 0.3321194 0.3441976 0.3561636 0.3852501 0.3863062 0.4409627 0.4563781 0.4816357 0.5237768 0.7389564 0.8286149 0.8815910 0.9034574 0.9224058 1.0134718 1.0260161 1.1300661 1.2019733 1.2564652 1.3231441 1.4167406 1.5045431 1.5226350 1.5737521 1.6291783 1.6945734 1.7281306 1.8068407 1.8210242 1.8747449 1.9764960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.41667 146 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4925898 -3.4907559 -3.4854832 -3.4836824 -3.4779523 -3.4763709 -3.1592933 -3.1591416 -3.1588660 -3.1588403 -3.1577935 -3.1577706 -3.1577441 -3.1577334 -3.1569258 -3.1568839 -0.6335059 -0.6100022 0.0169168 0.0396952 0.1073546 0.1160897 0.1489780 0.1817240 0.2302619 0.3327959 0.3455132 0.3590794 0.3852219 0.3865304 0.4402884 0.4593525 0.4715494 0.5219834 0.7655575 0.8342819 0.8745575 0.8972660 0.9252546 0.9869401 1.0449491 1.1219717 1.1807864 1.2167105 1.3588340 1.4331414 1.4874855 1.5034501 1.5957621 1.6388168 1.6880462 1.7608699 1.8002896 1.8689898 1.8910340 1.9419545 1.9813355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2999.314 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.50000 147 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925895 -3.4907568 -3.4854835 -3.4836837 -3.4779506 -3.4763713 -3.1592952 -3.1591491 -3.1588610 -3.1588600 -3.1578071 -3.1577518 -3.1577252 -3.1577233 -3.1569182 -3.1568896 -0.6290423 -0.6147773 0.0264995 0.0289462 0.1069371 0.1157099 0.1500552 0.1832221 0.2301695 0.3330514 0.3459523 0.3602160 0.3851987 0.3866239 0.4404890 0.4640767 0.4641860 0.5207866 0.7812453 0.8294473 0.8727502 0.8959543 0.9269920 0.9743682 1.0573729 1.1170248 1.1837315 1.1899116 1.3793072 1.4455229 1.4766015 1.4824652 1.6043208 1.6526275 1.6934098 1.7470665 1.8030797 1.8905598 1.9138101 1.9403838 1.9747537 1.9836047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.00000 148 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4924502 -3.4900915 -3.4861561 -3.4838377 -3.4778579 -3.4764632 -3.1592930 -3.1591470 -3.1588632 -3.1588608 -3.1578050 -3.1577782 -3.1577424 -3.1577326 -3.1569504 -3.1569033 -0.6490557 -0.5825549 0.0047982 0.0727871 0.0915356 0.1255511 0.1328693 0.1549133 0.2389484 0.3158882 0.3347920 0.3486277 0.3773165 0.3778814 0.4509625 0.4687688 0.4767551 0.5133432 0.7198012 0.8040468 0.8563937 0.9380809 0.9874856 0.9953266 1.1011339 1.1605513 1.1721297 1.3241011 1.3770883 1.4333610 1.4563879 1.4725603 1.5741055 1.6221625 1.6397098 1.6649863 1.7305778 1.8970397 1.9476103 1.9967382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.08333 149 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4924491 -3.4900913 -3.4861556 -3.4838377 -3.4778579 -3.4764604 -3.1592800 -3.1591470 -3.1588673 -3.1588600 -3.1578038 -3.1578006 -3.1577379 -3.1577236 -3.1569233 -3.1568819 -0.6480667 -0.5837633 0.0046607 0.0695238 0.0935523 0.1255030 0.1327435 0.1570182 0.2388604 0.3164074 0.3350761 0.3491118 0.3773152 0.3779018 0.4507341 0.4602233 0.4866163 0.5117833 0.7191286 0.8082313 0.8609271 0.9367264 0.9766059 1.0033099 1.0858643 1.1575228 1.1913631 1.3122832 1.3569409 1.4033379 1.4721929 1.5254473 1.5730122 1.5823978 1.6749186 1.6801249 1.7233612 1.8939337 1.9323906 1.9996891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.16667 150 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4924485 -3.4900917 -3.4861560 -3.4838378 -3.4778586 -3.4764603 -3.1592792 -3.1591482 -3.1588695 -3.1588636 -3.1578096 -3.1578038 -3.1577418 -3.1577344 -3.1569199 -3.1568841 -0.6451585 -0.5872721 0.0046249 0.0617125 0.0980523 0.1241690 0.1336620 0.1622114 0.2386104 0.3179637 0.3356928 0.3504631 0.3773187 0.3779505 0.4481911 0.4544331 0.4937023 0.5113717 0.7199332 0.8184210 0.8716860 0.9329950 0.9618105 1.0128766 1.0561279 1.1596028 1.2063587 1.2915095 1.3319160 1.3810497 1.4857663 1.5512425 1.5640573 1.6143035 1.7024628 1.7064310 1.7130707 1.8843817 1.9029945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.25000 151 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4924479 -3.4900917 -3.4861559 -3.4838377 -3.4778593 -3.4764603 -3.1592578 -3.1591520 -3.1588696 -3.1588567 -3.1578040 -3.1577889 -3.1577586 -3.1577380 -3.1569074 -3.1568963 -0.6405142 -0.5927355 0.0055176 0.0518134 0.1031387 0.1219719 0.1353107 0.1685377 0.2382495 0.3205079 0.3361018 0.3524977 0.3773362 0.3780253 0.4444476 0.4542488 0.4883884 0.5174599 0.7269419 0.8312424 0.8768069 0.9318227 0.9508996 1.0193858 1.0302427 1.1521615 1.1920748 1.2920368 1.3176200 1.3744998 1.4797915 1.5436345 1.5688449 1.6734612 1.6878363 1.7359047 1.7658051 1.8350390 1.8968386 1.9723049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.33333 152 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4924484 -3.4900925 -3.4861562 -3.4838377 -3.4778577 -3.4764609 -3.1592737 -3.1591576 -3.1588702 -3.1588518 -3.1578095 -3.1577902 -3.1577484 -3.1577431 -3.1569133 -3.1568879 -0.6344861 -0.5995818 0.0080400 0.0413947 0.1072728 0.1205713 0.1364498 0.1743003 0.2378579 0.3237175 0.3358209 0.3546679 0.3773506 0.3781103 0.4440044 0.4551523 0.4793605 0.5217713 0.7425071 0.8417429 0.8664099 0.9402678 0.9458367 0.9967436 1.0390884 1.1366347 1.1683410 1.2707315 1.3395115 1.3799600 1.4814773 1.5328177 1.5645117 1.6545592 1.7505639 1.7737904 1.7885557 1.8314001 1.8498341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 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) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.41667 153 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4924475 -3.4900924 -3.4861563 -3.4838381 -3.4778584 -3.4764607 -3.1592724 -3.1591582 -3.1588698 -3.1588507 -3.1578187 -3.1577825 -3.1577463 -3.1577383 -3.1569242 -3.1568888 -0.6278363 -0.6068296 0.0122653 0.0318742 0.1093410 0.1206359 0.1368765 0.1782408 0.2375490 0.3269209 0.3347205 0.3563008 0.3773818 0.3781582 0.4462119 0.4559795 0.4717422 0.5225666 0.7653849 0.8278330 0.8686494 0.9391573 0.9538776 0.9751392 1.0563242 1.1108734 1.1689792 1.2309082 1.3799647 1.3955638 1.4578657 1.5228022 1.5754989 1.6537623 1.7431665 1.7510813 1.8257421 1.8505426 1.9145891 1.9830572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2999.314 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.50000 154 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4924469 -3.4900923 -3.4861563 -3.4838387 -3.4778584 -3.4764605 -3.1592633 -3.1591461 -3.1588646 -3.1588552 -3.1578218 -3.1577876 -3.1577330 -3.1577286 -3.1569134 -3.1568855 -0.6237140 -0.6111705 0.0156318 0.0266514 0.1098027 0.1210099 0.1369330 0.1796309 0.2374289 0.3286217 0.3337777 0.3569010 0.3773982 0.3781692 0.4479059 0.4561220 0.4686535 0.5223146 0.7848922 0.8079833 0.8746928 0.9362952 0.9605537 0.9644665 1.0728719 1.0893644 1.1934814 1.1937106 1.4052196 1.4092744 1.4392878 1.4975107 1.6164323 1.6392012 1.7246970 1.7279479 1.8688438 1.8921924 1.9313875 1.9578298 1.9783948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7829.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2982.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.00000 155 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4921728 -3.4893680 -3.4868898 -3.4841232 -3.4777431 -3.4765723 -3.1592422 -3.1591651 -3.1588614 -3.1588598 -3.1578453 -3.1577804 -3.1577351 -3.1577317 -3.1569348 -3.1569088 -0.6401142 -0.5833354 0.0209556 0.0569707 0.0685398 0.1288376 0.1353787 0.1540873 0.2488187 0.3058939 0.3321419 0.3456837 0.3686211 0.3698945 0.4461565 0.4641406 0.4664748 0.5071702 0.7478964 0.8157678 0.8604569 0.9552603 0.9867592 1.0384888 1.0728767 1.1402920 1.1608611 1.3341689 1.3472144 1.3950318 1.4694795 1.4754190 1.6364512 1.6520670 1.6630147 1.7409636 1.7466116 1.8456460 1.9649885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7829.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2982.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.08333 156 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4921731 -3.4893677 -3.4868899 -3.4841232 -3.4777429 -3.4765703 -3.1592523 -3.1591644 -3.1588715 -3.1588665 -3.1578166 -3.1577899 -3.1577353 -3.1577252 -3.1569181 -3.1568881 -0.6392348 -0.5843214 0.0181236 0.0540481 0.0731358 0.1287268 0.1352636 0.1558175 0.2486820 0.3064614 0.3321904 0.3460513 0.3685757 0.3699441 0.4453826 0.4567051 0.4771370 0.5060938 0.7435060 0.8213959 0.8651850 0.9496168 0.9841807 1.0392091 1.0603223 1.1511338 1.1702022 1.3184086 1.3330257 1.3973283 1.4398043 1.5448552 1.5905340 1.6325212 1.7122344 1.7403481 1.7550378 1.8603465 1.9447455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.16667 157 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4921734 -3.4893680 -3.4868895 -3.4841234 -3.4777437 -3.4765704 -3.1592480 -3.1591628 -3.1588721 -3.1588715 -3.1578172 -3.1578060 -3.1577394 -3.1577224 -3.1569164 -3.1568946 -0.6366538 -0.5871965 0.0122898 0.0471580 0.0831812 0.1271442 0.1361637 0.1600841 0.2483094 0.3081750 0.3321304 0.3470335 0.3684756 0.3700608 0.4434182 0.4532239 0.4873951 0.5049750 0.7365651 0.8325886 0.8736571 0.9394593 0.9787183 1.0335581 1.0466712 1.1630118 1.1853427 1.2947225 1.3211733 1.3692583 1.4589075 1.5488244 1.5960019 1.6360708 1.7223577 1.7582867 1.7832274 1.8822693 1.9157373 1.9695407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.25000 158 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4921735 -3.4893685 -3.4868899 -3.4841234 -3.4777446 -3.4765703 -3.1592511 -3.1591655 -3.1588763 -3.1588737 -3.1578192 -3.1578078 -3.1577499 -3.1577435 -3.1569195 -3.1569059 -0.6325454 -0.5917096 0.0070036 0.0383747 0.0946387 0.1246283 0.1371015 0.1654202 0.2477916 0.3110028 0.3314887 0.3484244 0.3683613 0.3701932 0.4428754 0.4527796 0.4878242 0.5103434 0.7348280 0.8440984 0.8671835 0.9443005 0.9739901 1.0111467 1.0519247 1.1559856 1.1833301 1.3071098 1.3109639 1.3551655 1.4486329 1.5428199 1.5715933 1.7177251 1.7262731 1.7486605 1.8243545 1.8580075 1.8907434 1.9594207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.33333 159 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4921737 -3.4893685 -3.4868906 -3.4841232 -3.4777434 -3.4765703 -3.1592549 -3.1591651 -3.1588899 -3.1588723 -3.1578254 -3.1578129 -3.1577442 -3.1577280 -3.1569148 -3.1568934 -0.6272363 -0.5974261 0.0038808 0.0295329 0.1051995 0.1228262 0.1362952 0.1704786 0.2472603 0.3147319 0.3298648 0.3498194 0.3682810 0.3703079 0.4451165 0.4532913 0.4823545 0.5174753 0.7417389 0.8371989 0.8631641 0.9609325 0.9721241 0.9901282 1.0585709 1.1312887 1.1802761 1.2876391 1.3472613 1.3550154 1.4420127 1.5151115 1.5748225 1.7046614 1.7593215 1.7739952 1.8248772 1.8472215 1.8999053 1.9944001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8138.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.41667 160 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4921736 -3.4893695 -3.4868905 -3.4841246 -3.4777435 -3.4765709 -3.1592763 -3.1591789 -3.1588975 -3.1588864 -3.1578326 -3.1578131 -3.1577488 -3.1577376 -3.1569331 -3.1569005 -0.6213993 -0.6035632 0.0030417 0.0225026 0.1124520 0.1236188 0.1332370 0.1740467 0.2468657 0.3189504 0.3271141 0.3508369 0.3682298 0.3703800 0.4487771 0.4537052 0.4772806 0.5213007 0.7577114 0.8090501 0.8756963 0.9608731 0.9744970 0.9836278 1.0656411 1.1064405 1.1913556 1.2521927 1.3586860 1.4015498 1.4214441 1.5329404 1.5437515 1.6644739 1.7653841 1.7996137 1.8167014 1.8961220 1.9320082 1.9876440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8318.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3169.048 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.50000 161 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4921745 -3.4893693 -3.4868913 -3.4841253 -3.4777438 -3.4765725 -3.1592821 -3.1591839 -3.1588892 -3.1588892 -3.1578453 -3.1578189 -3.1577648 -3.1577382 -3.1569275 -3.1569193 -0.6177625 -0.6073105 0.0031941 0.0196174 0.1144194 0.1277580 0.1288186 0.1753252 0.2467178 0.3224431 0.3241375 0.3512022 0.3682182 0.3704010 0.4509888 0.4534545 0.4752559 0.5222787 0.7797762 0.7824455 0.8823757 0.9537805 0.9753639 0.9867803 1.0704827 1.0948254 1.2164147 1.2176165 1.3695417 1.4001790 1.4365681 1.5103184 1.5708342 1.6220610 1.7742854 1.7984295 1.8466256 1.8864887 1.9476766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.00000 162 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4917733 -3.4886072 -3.4876633 -3.4845306 -3.4776115 -3.4766966 -3.1592638 -3.1591701 -3.1589027 -3.1588744 -3.1578185 -3.1578012 -3.1577412 -3.1577235 -3.1569372 -3.1569217 -0.6302688 -0.5853435 0.0380062 0.0436638 0.0481612 0.1291434 0.1381849 0.1530345 0.2603325 0.2996625 0.3289176 0.3392926 0.3588533 0.3631030 0.4389841 0.4542478 0.4668782 0.5000700 0.7763812 0.8302645 0.8680592 0.9557716 0.9650961 1.0408836 1.0888352 1.1470015 1.1593871 1.3302351 1.3475339 1.3693784 1.4780030 1.4997191 1.6174896 1.6749156 1.7257574 1.7701499 1.8029014 1.8397200 1.9142901 1.9419273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.08333 163 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4917738 -3.4886081 -3.4876630 -3.4845308 -3.4776105 -3.4766987 -3.1592671 -3.1591680 -3.1589055 -3.1588813 -3.1578458 -3.1578115 -3.1577301 -3.1577286 -3.1569293 -3.1569007 -0.6295320 -0.5860742 0.0269638 0.0403247 0.0610939 0.1294824 0.1381913 0.1543288 0.2601495 0.3002316 0.3288435 0.3394785 0.3588250 0.3630809 0.4388695 0.4521411 0.4726170 0.4996616 0.7676020 0.8369177 0.8721869 0.9472795 0.9648348 1.0411109 1.0862345 1.1435651 1.1775532 1.3013899 1.3629408 1.3770045 1.4312861 1.5653350 1.5769200 1.6686160 1.7429203 1.7862917 1.8195652 1.8480477 1.9124112 1.9218285 1.9888194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.16667 164 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4917757 -3.4886082 -3.4876626 -3.4845307 -3.4776113 -3.4766988 -3.1592520 -3.1591750 -3.1588916 -3.1588869 -3.1578298 -3.1578236 -3.1577467 -3.1577283 -3.1569190 -3.1568994 -0.6273747 -0.5882154 0.0138513 0.0335731 0.0775469 0.1289212 0.1394774 0.1575093 0.2596632 0.3018991 0.3284321 0.3400045 0.3587607 0.3630291 0.4393169 0.4504143 0.4830576 0.4991455 0.7529596 0.8473260 0.8713305 0.9435080 0.9637750 1.0301466 1.0893656 1.1393364 1.2062438 1.2838214 1.3454500 1.3734019 1.4289794 1.5330563 1.6082884 1.6592235 1.7826213 1.8025272 1.8529386 1.8573941 1.8936762 1.9071164 1.9431171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3066.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.25000 165 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4917755 -3.4886085 -3.4876639 -3.4845303 -3.4776122 -3.4766982 -3.1592522 -3.1591869 -3.1588944 -3.1588877 -3.1578367 -3.1578326 -3.1577422 -3.1577350 -3.1569230 -3.1569132 -0.6239590 -0.5916122 0.0034756 0.0249621 0.0930755 0.1270929 0.1411769 0.1616879 0.2590132 0.3045822 0.3273165 0.3407384 0.3586632 0.3630268 0.4415154 0.4504508 0.4888563 0.5032095 0.7429388 0.8475421 0.8602085 0.9611257 0.9635776 1.0119707 1.0931906 1.1266560 1.2231417 1.2990361 1.3287889 1.3616174 1.4197056 1.5415936 1.5519853 1.7410410 1.7707288 1.7925757 1.8186410 1.8963877 1.9086607 1.9092669 1.9658676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2982.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.33333 166 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4917750 -3.4886083 -3.4876625 -3.4845298 -3.4776096 -3.4766980 -3.1592455 -3.1591796 -3.1588977 -3.1588879 -3.1578318 -3.1578150 -3.1577301 -3.1577273 -3.1569166 -3.1568907 -0.6195769 -0.5959781 -0.0035686 0.0166585 0.1065681 0.1253867 0.1409059 0.1660154 0.2583904 0.3080627 0.3252675 0.3414760 0.3585825 0.3630950 0.4449705 0.4518725 0.4874084 0.5121559 0.7411100 0.8192320 0.8715867 0.9604904 0.9841965 0.9952875 1.0877993 1.1170185 1.2284331 1.3072938 1.3444890 1.3538234 1.4109329 1.5075102 1.5654748 1.7118915 1.7376284 1.8210495 1.8500109 1.8961403 1.9263575 1.9438710 1.9813752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3597.303 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.41667 167 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4917755 -3.4886087 -3.4876632 -3.4845307 -3.4776113 -3.4766987 -3.1592568 -3.1591832 -3.1589014 -3.1588904 -3.1578415 -3.1578302 -3.1577482 -3.1577411 -3.1569337 -3.1568999 -0.6147935 -0.6007530 -0.0073634 0.0105612 0.1165451 0.1250582 0.1381642 0.1692751 0.2579413 0.3117659 0.3224712 0.3420063 0.3585194 0.3632048 0.4475646 0.4542462 0.4850143 0.5186929 0.7481858 0.7917091 0.8835587 0.9575113 0.9826097 0.9959589 1.0793227 1.1176742 1.2390824 1.2837989 1.3443335 1.3839983 1.4121495 1.5151242 1.5445660 1.6436887 1.7571658 1.8359091 1.8782482 1.8899554 1.9228715 1.9517677 1.9728340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5606.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5606.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3737.702 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.50000 168 MATRIX SIZE 552 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4917770 -3.4886104 -3.4876641 -3.4845313 -3.4776119 -3.4767008 -3.1592645 -3.1591929 -3.1589189 -3.1589087 -3.1578689 -3.1578389 -3.1577675 -3.1577576 -3.1569344 -3.1569229 -0.6118075 -0.6037367 -0.0084901 0.0082790 0.1197554 0.1268517 0.1354438 0.1704751 0.2577748 0.3139437 0.3205959 0.3421897 0.3584957 0.3632539 0.4483846 0.4555323 0.4839979 0.5209064 0.7582324 0.7746161 0.8893883 0.9540199 0.9817400 0.9953768 1.0769467 1.1196254 1.2526936 1.2650700 1.3479902 1.3706095 1.4451642 1.5132498 1.5442905 1.5994675 1.7995340 1.8335445 1.8513092 1.8735611 1.9227918 1.9492850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5545.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3697.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 431.062 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.00000 169 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912638 -3.4884515 -3.4878346 -3.4850461 -3.4774658 -3.4768408 -3.1592580 -3.1592042 -3.1589201 -3.1589142 -3.1578576 -3.1578481 -3.1577520 -3.1577324 -3.1569371 -3.1569364 -0.6201389 -0.5889616 0.0294578 0.0324509 0.0601320 0.1245723 0.1411910 0.1516188 0.2727781 0.2969746 0.3254601 0.3315054 0.3499173 0.3554020 0.4340806 0.4465300 0.4692759 0.4924374 0.8049736 0.8478394 0.8763889 0.9403088 0.9454524 1.0074669 1.1249503 1.1588401 1.1693694 1.2989448 1.3481069 1.4251858 1.4952569 1.5283267 1.5849175 1.6714483 1.7145724 1.7482951 1.8225407 1.8736843 1.9213638 1.9497907 1.9866331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8138.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.08333 170 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912637 -3.4884508 -3.4878341 -3.4850458 -3.4774655 -3.4768410 -3.1592556 -3.1591933 -3.1589151 -3.1588939 -3.1578464 -3.1578254 -3.1577503 -3.1577405 -3.1569389 -3.1569103 -0.6195798 -0.5894152 0.0225306 0.0285553 0.0689195 0.1258434 0.1412037 0.1525148 0.2725704 0.2974821 0.3253586 0.3315311 0.3498994 0.3553777 0.4348413 0.4463225 0.4727485 0.4927955 0.7920780 0.8543940 0.8754127 0.9405020 0.9418076 1.0202472 1.1081787 1.1528299 1.1901565 1.2942734 1.3638392 1.4124115 1.4534499 1.5460081 1.5920256 1.6772191 1.7244147 1.7574678 1.8379081 1.8787715 1.8952473 1.9325690 1.9750792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.16667 171 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912639 -3.4884506 -3.4878339 -3.4850457 -3.4774652 -3.4768410 -3.1592575 -3.1591917 -3.1589138 -3.1588851 -3.1578491 -3.1578244 -3.1577409 -3.1577325 -3.1569271 -3.1569079 -0.6179504 -0.5907571 0.0095838 0.0211557 0.0843361 0.1278821 0.1422762 0.1546629 0.2720148 0.2989479 0.3249226 0.3315849 0.3498334 0.3553464 0.4372496 0.4464402 0.4813517 0.4939378 0.7709111 0.8576032 0.8631339 0.9418285 0.9567755 1.0283090 1.1013383 1.1297991 1.2257765 1.2945964 1.3683238 1.3944860 1.4336827 1.5047324 1.6149673 1.6831088 1.7538944 1.8054271 1.8309395 1.8627305 1.8900112 1.8935014 1.9846948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.25000 172 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912641 -3.4884504 -3.4878340 -3.4850455 -3.4774642 -3.4768401 -3.1592589 -3.1591982 -3.1589110 -3.1588835 -3.1578355 -3.1578243 -3.1577421 -3.1577305 -3.1569266 -3.1568999 -0.6153938 -0.5929220 -0.0020209 0.0121274 0.0995215 0.1284219 0.1445993 0.1575840 0.2713152 0.3012209 0.3238727 0.3316467 0.3497437 0.3554052 0.4410871 0.4476471 0.4899116 0.4978092 0.7537211 0.8282486 0.8723289 0.9435803 0.9845508 1.0145917 1.1025100 1.1177926 1.2508533 1.3061709 1.3506437 1.3960783 1.4131340 1.5121347 1.5554454 1.7334484 1.7563819 1.7863684 1.8130256 1.8683501 1.9086211 1.9348639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.33333 173 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912645 -3.4884507 -3.4878338 -3.4850453 -3.4774648 -3.4768405 -3.1592487 -3.1591991 -3.1589208 -3.1588874 -3.1578545 -3.1578310 -3.1577342 -3.1577281 -3.1569251 -3.1569039 -0.6121562 -0.5957693 -0.0105867 0.0037538 0.1125344 0.1279841 0.1456149 0.1611318 0.2706767 0.3040194 0.3220613 0.3317224 0.3496559 0.3555752 0.4448541 0.4502786 0.4924646 0.5072219 0.7440063 0.7992563 0.8826780 0.9454644 0.9954125 1.0032533 1.0895237 1.1297127 1.2598149 1.3293765 1.3466155 1.3874736 1.4050475 1.5093763 1.5384205 1.6879264 1.7328897 1.7644226 1.8539754 1.8981291 1.9259059 1.9466244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5515.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3151.793 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.41667 174 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4912659 -3.4884509 -3.4878340 -3.4850460 -3.4774658 -3.4768424 -3.1592605 -3.1592036 -3.1589168 -3.1589001 -3.1578625 -3.1578510 -3.1577562 -3.1577484 -3.1569415 -3.1569242 -0.6086727 -0.5989687 -0.0156647 -0.0021435 0.1219142 0.1278120 0.1443844 0.1641773 0.2702381 0.3067774 0.3198741 0.3317983 0.3495837 0.3557675 0.4470554 0.4534812 0.4930859 0.5152344 0.7426783 0.7755573 0.8923748 0.9476189 0.9823317 1.0001031 1.0935375 1.1335664 1.2716271 1.3333547 1.3603847 1.3666266 1.4132064 1.5142895 1.5266591 1.6374102 1.7242906 1.7745460 1.8414996 1.8559974 1.9493741 1.9859513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3657.035 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.50000 175 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4912665 -3.4884512 -3.4878347 -3.4850445 -3.4774651 -3.4768427 -3.1592515 -3.1592049 -3.1589081 -3.1588986 -3.1578648 -3.1578430 -3.1577521 -3.1577506 -3.1569339 -3.1569242 -0.6065108 -0.6010263 -0.0173169 -0.0042776 0.1249447 0.1287001 0.1430748 0.1653560 0.2700881 0.3081285 0.3187102 0.3318332 0.3495646 0.3558536 0.4477681 0.4548872 0.4932583 0.5182327 0.7456812 0.7639185 0.8967841 0.9487460 0.9772985 0.9951617 1.0981466 1.1334312 1.2833942 1.3353231 1.3503665 1.3562705 1.4359606 1.4990437 1.5411939 1.6006298 1.7558221 1.7752825 1.8068771 1.8375692 1.9617201 1.9820213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5545.833 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3169.048 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.00000 176 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906575 -3.4892287 -3.4870692 -3.4856529 -3.4773106 -3.4769942 -3.1592444 -3.1592154 -3.1589226 -3.1589034 -3.1578551 -3.1578396 -3.1577512 -3.1577410 -3.1569391 -3.1569369 -0.6103861 -0.5944028 0.0215996 0.0225984 0.0802969 0.1143225 0.1442494 0.1496683 0.2847921 0.2963681 0.3222194 0.3245578 0.3438584 0.3475446 0.4333340 0.4404586 0.4731470 0.4849908 0.8328333 0.8655517 0.8791276 0.9160092 0.9397565 0.9765559 1.1562786 1.1599443 1.1793438 1.2516315 1.4108782 1.4812169 1.5276761 1.5525794 1.5608322 1.6138092 1.6512790 1.6979381 1.8338150 1.8990230 1.9641638 1.9889274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8183.366 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3117.473 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.08333 177 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906566 -3.4892285 -3.4870684 -3.4856531 -3.4773105 -3.4769934 -3.1592440 -3.1592146 -3.1589181 -3.1589125 -3.1578499 -3.1578313 -3.1577487 -3.1577392 -3.1569351 -3.1569165 -0.6100407 -0.5945745 0.0165448 0.0193936 0.0856616 0.1166803 0.1443646 0.1502508 0.2846045 0.2967052 0.3221565 0.3244680 0.3438599 0.3475948 0.4343956 0.4409583 0.4755652 0.4860731 0.8171453 0.8628430 0.8752198 0.9172598 0.9487952 0.9945597 1.1229158 1.1504821 1.2077967 1.2686332 1.4138957 1.4488682 1.5004121 1.5261070 1.5937467 1.6398773 1.6732201 1.7119880 1.8175738 1.8721010 1.9577153 1.9699176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 4002.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.16667 178 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906561 -3.4892277 -3.4870676 -3.4856523 -3.4773098 -3.4769930 -3.1592408 -3.1592100 -3.1589097 -3.1589018 -3.1578469 -3.1578308 -3.1577351 -3.1577312 -3.1569247 -3.1569189 -0.6090440 -0.5950965 0.0057804 0.0113978 0.0973367 0.1218640 0.1452063 0.1516702 0.2841402 0.2976648 0.3219075 0.3241683 0.3438511 0.3477507 0.4373975 0.4424623 0.4822390 0.4891505 0.7911395 0.8364852 0.8802523 0.9200210 0.9777044 1.0191269 1.0983748 1.1200361 1.2457119 1.2937517 1.4036252 1.4186784 1.4722489 1.5026519 1.5880768 1.6570166 1.7181791 1.7795537 1.7858144 1.8230732 1.9325964 1.9749876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7917.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2639.007 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.25000 179 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906563 -3.4892274 -3.4870677 -3.4856521 -3.4773102 -3.4769921 -3.1592445 -3.1592056 -3.1589143 -3.1588863 -3.1578493 -3.1578291 -3.1577357 -3.1577303 -3.1569188 -3.1569017 -0.6075101 -0.5959811 -0.0053320 0.0018029 0.1097863 0.1264614 0.1472463 0.1536215 0.2836003 0.2990980 0.3213029 0.3237183 0.3438268 0.3479869 0.4415807 0.4449570 0.4908751 0.4943994 0.7680922 0.8064651 0.8876429 0.9239752 1.0053452 1.0175189 1.0917031 1.1115188 1.2671371 1.3033212 1.3956823 1.4090091 1.4725679 1.4912846 1.5509725 1.6517609 1.7198763 1.7403757 1.8338113 1.8851521 1.9004889 1.9652269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.33333 180 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906563 -3.4892282 -3.4870674 -3.4856528 -3.4773101 -3.4769927 -3.1592421 -3.1592112 -3.1589175 -3.1588955 -3.1578542 -3.1578405 -3.1577364 -3.1577290 -3.1569251 -3.1569078 -0.6056225 -0.5972174 -0.0142370 -0.0067898 0.1202581 0.1289697 0.1492003 0.1563434 0.2831502 0.3007793 0.3201955 0.3233448 0.3437814 0.3482522 0.4453796 0.4483801 0.4966825 0.5033234 0.7517014 0.7802997 0.8959203 0.9282424 1.0005434 1.0091317 1.0958414 1.1286174 1.2718787 1.3067301 1.4110519 1.4169307 1.4485536 1.5096776 1.5131453 1.6582548 1.6673185 1.7059456 1.8309044 1.8867541 1.9431128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8228.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3134.602 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.41667 181 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4906579 -3.4892283 -3.4870679 -3.4856527 -3.4773109 -3.4769949 -3.1592623 -3.1592158 -3.1589192 -3.1588953 -3.1578659 -3.1578436 -3.1577586 -3.1577419 -3.1569449 -3.1569380 -0.6036622 -0.5987005 -0.0198367 -0.0126494 0.1271823 0.1301646 0.1497649 0.1591153 0.2828736 0.3022667 0.3189523 0.3231458 0.3437349 0.3484567 0.4477720 0.4515805 0.5003140 0.5111605 0.7433910 0.7612030 0.9030277 0.9319065 0.9866859 0.9979320 1.1099328 1.1355927 1.2838251 1.3220941 1.4068225 1.4124849 1.4371061 1.5057713 1.5182835 1.6358165 1.6671806 1.6936752 1.7904831 1.8177794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3657.035 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.50000 182 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4906593 -3.4892287 -3.4870683 -3.4856536 -3.4773110 -3.4769946 -3.1592502 -3.1592341 -3.1589121 -3.1588984 -3.1578726 -3.1578594 -3.1577468 -3.1577390 -3.1569382 -3.1569314 -0.6024801 -0.5997082 -0.0217298 -0.0147271 0.1291647 0.1310370 0.1497162 0.1602547 0.2827844 0.3029029 0.3183865 0.3230810 0.3437159 0.3485349 0.4486243 0.4528299 0.5016715 0.5141874 0.7418615 0.7532484 0.9059532 0.9335487 0.9814561 0.9922209 1.1162603 1.1349703 1.2986416 1.3324327 1.3914046 1.3946593 1.4546652 1.4872188 1.5390525 1.6133199 1.6753519 1.7098301 1.7738041 1.7760934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8228.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2742.777 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.00000 183 MATRIX SIZE 548 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4899714 -3.4899714 -3.4863339 -3.4863339 -3.4771523 -3.4771523 -3.1592277 -3.1592277 -3.1589021 -3.1589021 -3.1578335 -3.1578335 -3.1577552 -3.1577552 -3.1569399 -3.1569399 -0.6016402 -0.6016402 0.0190492 0.0190492 0.0990176 0.0990176 0.1471562 0.1471562 0.2935116 0.2935116 0.3209670 0.3209670 0.3429009 0.3429009 0.4358795 0.4358795 0.4784196 0.4784196 0.8574212 0.8574212 0.8932551 0.8932551 0.9518567 0.9518567 1.1633166 1.1633166 1.2080392 1.2080392 1.4918048 1.4918048 1.5297406 1.5297406 1.5821411 1.5821411 1.6374182 1.6374182 1.8678567 1.8678567 1.9982600 1.9982600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 16456.659 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3657.035 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.08333 184 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899717 -3.4899717 -3.4863342 -3.4863342 -3.4771514 -3.4771514 -3.1592298 -3.1592298 -3.1589109 -3.1589109 -3.1578428 -3.1578428 -3.1577462 -3.1577462 -3.1569191 -3.1569191 -0.6015411 -0.6015411 0.0151895 0.0151895 0.1026446 0.1026446 0.1474735 0.1474735 0.2935231 0.2935231 0.3208963 0.3208963 0.3429607 0.3429607 0.4367776 0.4367776 0.4801518 0.4801518 0.8419489 0.8419489 0.8951244 0.8951244 0.9690043 0.9690043 1.1376661 1.1376661 1.2353105 1.2353105 1.4719195 1.4719195 1.5097064 1.5097064 1.5939259 1.5939259 1.6737040 1.6737040 1.8375878 1.8375878 1.9985137 1.9985137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.16667 185 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899710 -3.4899710 -3.4863338 -3.4863338 -3.4771512 -3.4771512 -3.1592303 -3.1592303 -3.1589199 -3.1589199 -3.1578521 -3.1578521 -3.1577381 -3.1577381 -3.1569240 -3.1569240 -0.6012703 -0.6012703 0.0060767 0.0060767 0.1109716 0.1109716 0.1484591 0.1484591 0.2935999 0.2935999 0.3206746 0.3206746 0.3431000 0.3431000 0.4392963 0.4392963 0.4850583 0.4850583 0.8133827 0.8133827 0.8992811 0.8992811 1.0004992 1.0004992 1.1059609 1.1059609 1.2702638 1.2702638 1.4303907 1.4303907 1.5091148 1.5091148 1.5818957 1.5818957 1.7465644 1.7465644 1.7903577 1.7903577 1.9788860 1.9788860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4388.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.25000 186 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899710 -3.4899710 -3.4863340 -3.4863340 -3.4771518 -3.4771518 -3.1592288 -3.1592288 -3.1589227 -3.1589227 -3.1578577 -3.1578577 -3.1577446 -3.1577446 -3.1569296 -3.1569296 -0.6008993 -0.6008993 -0.0042452 -0.0042452 0.1197883 0.1197883 0.1501487 0.1501487 0.2937826 0.2937826 0.3202693 0.3202693 0.3432577 0.3432577 0.4428737 0.4428737 0.4922463 0.4922463 0.7859243 0.7859243 0.9050281 0.9050281 1.0166358 1.0166358 1.0964344 1.0964344 1.2853269 1.2853269 1.4203069 1.4203069 1.5059663 1.5059663 1.5646385 1.5646385 1.7117388 1.7117388 1.8650440 1.8650440 1.9249838 1.9249838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.33333 187 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899711 -3.4899711 -3.4863331 -3.4863331 -3.4771511 -3.4771511 -3.1592274 -3.1592274 -3.1589160 -3.1589160 -3.1578490 -3.1578490 -3.1577380 -3.1577380 -3.1569258 -3.1569258 -0.6005265 -0.6005265 -0.0130612 -0.0130612 0.1264742 0.1264742 0.1523748 0.1523748 0.2940698 0.2940698 0.3197610 0.3197610 0.3433986 0.3433986 0.4466110 0.4466110 0.5000852 0.5000852 0.7640608 0.7640608 0.9112775 0.9112775 1.0062086 1.0062086 1.1128354 1.1128354 1.2861863 1.2861863 1.4408085 1.4408085 1.4827697 1.4827697 1.5625981 1.5625981 1.6699211 1.6699211 1.8523541 1.8523541 1.9752079 1.9752079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8228.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3657.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.410 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.41667 188 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4899718 -3.4899718 -3.4863340 -3.4863340 -3.4771527 -3.4771527 -3.1592423 -3.1592423 -3.1588977 -3.1588977 -3.1578581 -3.1578581 -3.1577478 -3.1577478 -3.1569403 -3.1569403 -0.6002536 -0.6002536 -0.0188603 -0.0188603 0.1302542 0.1302542 0.1543947 0.1543947 0.2943489 0.2943489 0.3193106 0.3193106 0.3434721 0.3434721 0.4494346 0.4494346 0.5062970 0.5062970 0.7499922 0.7499922 0.9162432 0.9162432 0.9927791 0.9927791 1.1255340 1.1255340 1.2995557 1.2995557 1.4274637 1.4274637 1.4864639 1.4864639 1.5623149 1.5623149 1.6575004 1.6575004 1.7905207 1.7905207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.50000 189 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4899721 -3.4899721 -3.4863340 -3.4863340 -3.4771522 -3.4771522 -3.1592501 -3.1592501 -3.1588982 -3.1588982 -3.1578528 -3.1578528 -3.1577431 -3.1577431 -3.1569383 -3.1569383 -0.6001532 -0.6001532 -0.0208725 -0.0208725 0.1314301 0.1314301 0.1552208 0.1552208 0.2944683 0.2944683 0.3191311 0.3191311 0.3434992 0.3434992 0.4504882 0.4504882 0.5086835 0.5086835 0.7451258 0.7451258 0.9181447 0.9181447 0.9875719 0.9875719 1.1284197 1.1284197 1.3145076 1.3145076 1.4045064 1.4045064 1.5017094 1.5017094 1.5555782 1.5555782 1.6654594 1.6654594 1.7593094 1.7593094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4152.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 397.985 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.00000 190 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4927429 -3.4900611 -3.4861818 -3.4835469 -3.4778879 -3.4764344 -3.1592453 -3.1591262 -3.1588714 -3.1588043 -3.1577988 -3.1577970 -3.1577365 -3.1577295 -3.1569303 -3.1569053 -0.6510550 -0.5819959 0.0011287 0.0763903 0.1019881 0.1243346 0.1329854 0.1514311 0.2357431 0.3175661 0.3347506 0.3441187 0.3794568 0.3811079 0.4533827 0.4716463 0.4863084 0.5030414 0.7147926 0.8136278 0.8488557 0.9279036 0.9710230 1.0104356 1.0899613 1.1543437 1.1678332 1.3368487 1.4321345 1.4779382 1.4841587 1.5120124 1.5606014 1.5631173 1.5781460 1.5818095 1.7419760 1.9547913 1.9654823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.08333 191 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4927432 -3.4900611 -3.4861820 -3.4835492 -3.4778881 -3.4764316 -3.1592708 -3.1591452 -3.1588885 -3.1588536 -3.1578199 -3.1577828 -3.1577404 -3.1577156 -3.1569219 -3.1568996 -0.6500389 -0.5832674 0.0016607 0.0735951 0.1022168 0.1241896 0.1331214 0.1539751 0.2356441 0.3182602 0.3354105 0.3443459 0.3794522 0.3810823 0.4533897 0.4634497 0.4958646 0.5000671 0.7167952 0.8166076 0.8542264 0.9280726 0.9628630 1.0118388 1.0777175 1.1452112 1.1919982 1.3199955 1.4052532 1.4752770 1.4760219 1.5022770 1.5781811 1.5843668 1.5982413 1.6074629 1.7400362 1.9207350 1.9265413 1.9916428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.16667 192 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4927430 -3.4900621 -3.4861832 -3.4835494 -3.4778881 -3.4764325 -3.1592905 -3.1591482 -3.1588986 -3.1588640 -3.1578077 -3.1578056 -3.1577436 -3.1577388 -3.1569179 -3.1569016 -0.6470501 -0.5869537 0.0033583 0.0664470 0.1028378 0.1234977 0.1335032 0.1604023 0.2354012 0.3202562 0.3372634 0.3449357 0.3794724 0.3810184 0.4533634 0.4535252 0.4922421 0.5090935 0.7234033 0.8252632 0.8685960 0.9285383 0.9422133 1.0166895 1.0501161 1.1410000 1.2186255 1.2968583 1.3522603 1.4650737 1.4654524 1.4948408 1.5923642 1.6260615 1.6597852 1.6628845 1.7275577 1.8533199 1.8989467 1.9938809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8093.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3597.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.25000 193 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4927425 -3.4900620 -3.4861835 -3.4835494 -3.4778886 -3.4764316 -3.1592893 -3.1591490 -3.1588984 -3.1588654 -3.1578063 -3.1578001 -3.1577596 -3.1577329 -3.1569153 -3.1568983 -0.6422725 -0.5926800 0.0064467 0.0570573 0.1036651 0.1222498 0.1340843 0.1681365 0.2350423 0.3232328 0.3398890 0.3458234 0.3795227 0.3809168 0.4470731 0.4531616 0.4822911 0.5190912 0.7358940 0.8387380 0.8873345 0.9148786 0.9291319 1.0207858 1.0270228 1.1278045 1.2197569 1.2949230 1.3047919 1.4605711 1.4715930 1.4943598 1.5893633 1.6778174 1.6817319 1.7075705 1.7546237 1.8125592 1.8844159 1.9458956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.33333 194 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4927398 -3.4900610 -3.4861832 -3.4835504 -3.4778889 -3.4764314 -3.1592785 -3.1591430 -3.1588714 -3.1588612 -3.1578011 -3.1577921 -3.1577422 -3.1577397 -3.1569288 -3.1568890 -0.6360639 -0.5998337 0.0111040 0.0469330 0.1044653 0.1208875 0.1347272 0.1749254 0.2346504 0.3264162 0.3426154 0.3467918 0.3796033 0.3807588 0.4444782 0.4525312 0.4732661 0.5241396 0.7548455 0.8550402 0.8849017 0.9047080 0.9293340 0.9937195 1.0456339 1.1117203 1.1958056 1.2394301 1.3419110 1.4636873 1.4948235 1.5021294 1.5745554 1.6430518 1.6849663 1.7424859 1.8161182 1.8400146 1.8517676 1.9683593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.41667 195 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4927404 -3.4900622 -3.4861829 -3.4835503 -3.4778890 -3.4764316 -3.1592782 -3.1591516 -3.1588767 -3.1588598 -3.1578018 -3.1577918 -3.1577463 -3.1577394 -3.1569331 -3.1568923 -0.6292076 -0.6073800 0.0171494 0.0372416 0.1050265 0.1198590 0.1352397 0.1794036 0.2343385 0.3288150 0.3446218 0.3475637 0.3797352 0.3805705 0.4445389 0.4514090 0.4675535 0.5252314 0.7784745 0.8512899 0.8750691 0.9170009 0.9282269 0.9706913 1.0721491 1.1046028 1.1687208 1.1904690 1.3866672 1.4711246 1.4962221 1.5206850 1.5656012 1.6231879 1.6520858 1.7432015 1.8056494 1.9149434 1.9265384 1.9907627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.50000 196 MATRIX SIZE 544 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4927402 -3.4900629 -3.4861837 -3.4835503 -3.4778872 -3.4764319 -3.1592825 -3.1591597 -3.1588744 -3.1588730 -3.1578222 -3.1577741 -3.1577358 -3.1577279 -3.1569247 -3.1568911 -0.6249598 -0.6118803 0.0218107 0.0313085 0.1052232 0.1194806 0.1354385 0.1809517 0.2342207 0.3297047 0.3453515 0.3478696 0.3798288 0.3804477 0.4449895 0.4507342 0.4657559 0.5250902 0.7951430 0.8331259 0.8828179 0.9232163 0.9256680 0.9600315 1.0905663 1.1046949 1.1559816 1.1647073 1.4133831 1.4753517 1.4970595 1.5027695 1.5789676 1.6302581 1.6381103 1.7008111 1.8469060 1.9437264 1.9517322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.00000 197 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4927537 -3.4893097 -3.4869451 -3.4835551 -3.4778017 -3.4765163 -3.1592885 -3.1591516 -3.1588852 -3.1588704 -3.1578127 -3.1577941 -3.1577428 -3.1577344 -3.1569558 -3.1569117 -0.6437601 -0.5817060 0.0139862 0.0627114 0.0830383 0.1291988 0.1353670 0.1492854 0.2424140 0.3053417 0.3317931 0.3402292 0.3741251 0.3747095 0.4528932 0.4680292 0.4751410 0.4938872 0.7366388 0.8290801 0.8443364 0.9555601 0.9985000 1.0258055 1.0609439 1.1242170 1.1442113 1.3386476 1.4304240 1.4748695 1.5032612 1.5104820 1.5826163 1.5863582 1.6165774 1.6257834 1.7272578 1.9426638 1.9978453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8005.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.08333 198 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4927532 -3.4893101 -3.4869443 -3.4835552 -3.4778013 -3.4765140 -3.1592823 -3.1591444 -3.1588877 -3.1588773 -3.1578211 -3.1578165 -3.1577426 -3.1577191 -3.1569290 -3.1568854 -0.6428225 -0.5828160 0.0135573 0.0604038 0.0843837 0.1287717 0.1348995 0.1518001 0.2422728 0.3062181 0.3321912 0.3405280 0.3740968 0.3747150 0.4525021 0.4597466 0.4840119 0.4930731 0.7379416 0.8324203 0.8498000 0.9522707 0.9882299 1.0266564 1.0495896 1.1304378 1.1598815 1.3265584 1.3976935 1.4663086 1.4908547 1.5333913 1.5757561 1.6003631 1.6428829 1.6557331 1.7243607 1.9143082 1.9550109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.16667 199 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4927524 -3.4893093 -3.4869448 -3.4835550 -3.4778016 -3.4765137 -3.1592910 -3.1591434 -3.1588854 -3.1588745 -3.1578197 -3.1578083 -3.1577378 -3.1577091 -3.1569249 -3.1568978 -0.6400672 -0.5860443 0.0126186 0.0546309 0.0879156 0.1273393 0.1337412 0.1580942 0.2418768 0.3088109 0.3331149 0.3413608 0.3740437 0.3747103 0.4502823 0.4527832 0.4834861 0.5012822 0.7424792 0.8403148 0.8653877 0.9384678 0.9740258 1.0154133 1.0417343 1.1354107 1.1884462 1.3059491 1.3495895 1.4496534 1.4618670 1.5452924 1.5873767 1.6564601 1.6883565 1.7007967 1.7233900 1.8619072 1.9066806 1.9580128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 7917.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.25000 200 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4927512 -3.4893096 -3.4869447 -3.4835550 -3.4778028 -3.4765131 -3.1592672 -3.1591452 -3.1588864 -3.1588661 -3.1578109 -3.1578044 -3.1577403 -3.1577327 -3.1569185 -3.1568995 -0.6356716 -0.5910860 0.0119458 0.0473082 0.0928389 0.1252918 0.1317746 0.1656648 0.2413144 0.3129360 0.3339112 0.3426637 0.3739919 0.3746774 0.4464053 0.4499955 0.4771451 0.5126550 0.7512642 0.8496711 0.8825849 0.9205180 0.9674334 0.9937961 1.0478495 1.1288023 1.1937075 1.3004239 1.3118299 1.4419725 1.4518560 1.5397945 1.5949071 1.6883902 1.7235965 1.7255349 1.7854104 1.8212191 1.8463493 1.9395855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.33333 201 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4927511 -3.4893103 -3.4869445 -3.4835549 -3.4778027 -3.4765136 -3.1592674 -3.1591467 -3.1588934 -3.1588525 -3.1578184 -3.1578101 -3.1577593 -3.1577410 -3.1569298 -3.1568884 -0.6299740 -0.5974305 0.0121856 0.0399605 0.0983615 0.1232921 0.1289363 0.1722964 0.2407357 0.3179865 0.3338542 0.3441176 0.3739813 0.3745738 0.4444542 0.4476283 0.4720911 0.5207891 0.7647773 0.8496526 0.8849471 0.9275525 0.9632607 0.9751217 1.0593644 1.1193133 1.1661736 1.2496614 1.3524717 1.4437745 1.4715360 1.5291320 1.5862543 1.6522226 1.7181813 1.7648397 1.7931985 1.8439114 1.8737250 1.9752091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.41667 202 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4927510 -3.4893113 -3.4869443 -3.4835543 -3.4778022 -3.4765138 -3.1592574 -3.1591489 -3.1588903 -3.1588517 -3.1578301 -3.1577948 -3.1577536 -3.1577353 -3.1569262 -3.1568882 -0.6236892 -0.6041891 0.0133157 0.0340354 0.1033477 0.1217388 0.1259283 0.1766499 0.2403030 0.3228958 0.3325917 0.3452561 0.3740531 0.3744196 0.4417596 0.4481149 0.4694449 0.5249662 0.7829175 0.8295932 0.8937645 0.9428308 0.9558336 0.9655033 1.0744530 1.1177017 1.1381834 1.1998152 1.4037046 1.4525350 1.4913758 1.5321480 1.5593877 1.6263617 1.6894550 1.7006817 1.8585383 1.9087817 1.9558449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7699.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3422.015 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.50000 203 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4927499 -3.4893113 -3.4869446 -3.4835536 -3.4778011 -3.4765137 -3.1592557 -3.1591490 -3.1588484 -3.1588458 -3.1578322 -3.1577776 -3.1577340 -3.1577176 -3.1569167 -3.1568827 -0.6197712 -0.6082805 0.0141080 0.0315622 0.1056329 0.1210013 0.1245275 0.1781516 0.2401499 0.3255568 0.3312685 0.3456898 0.3741718 0.3742667 0.4404099 0.4488808 0.4686813 0.5261148 0.8035506 0.8067074 0.9002935 0.9459377 0.9527301 0.9639324 1.0882869 1.1029616 1.1532043 1.1615619 1.4342679 1.4602641 1.4901185 1.5186031 1.5788621 1.6005996 1.6740048 1.6762238 1.9036038 1.9626252 1.9881937 1.9934095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.00000 204 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4926232 -3.4885255 -3.4877441 -3.4836986 -3.4776959 -3.4766183 -3.1592688 -3.1591594 -3.1588898 -3.1588695 -3.1578735 -3.1578124 -3.1577431 -3.1577377 -3.1569498 -3.1569062 -0.6350985 -0.5821124 0.0294869 0.0486173 0.0621617 0.1333969 0.1377685 0.1484313 0.2510492 0.2958687 0.3279227 0.3343717 0.3670871 0.3702803 0.4466415 0.4628726 0.4652780 0.4879617 0.7570582 0.8352347 0.8510016 0.9610517 1.0039501 1.0492971 1.0528886 1.1146423 1.1468333 1.3467894 1.4064779 1.4293233 1.5108297 1.5247244 1.6123391 1.6225786 1.6608184 1.7020713 1.7426475 1.8825587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2999.314 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.08333 205 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4926219 -3.4885237 -3.4877439 -3.4836985 -3.4776963 -3.4766147 -3.1592633 -3.1591570 -3.1588806 -3.1588643 -3.1578293 -3.1578093 -3.1577366 -3.1577229 -3.1569289 -3.1568905 -0.6342671 -0.5830220 0.0263063 0.0469117 0.0658089 0.1322795 0.1378432 0.1506518 0.2508282 0.2967845 0.3281082 0.3347246 0.3670700 0.3702661 0.4458754 0.4550576 0.4749387 0.4877118 0.7562047 0.8412141 0.8543765 0.9506394 1.0000557 1.0377000 1.0605170 1.1191415 1.1605302 1.3348968 1.3712938 1.4495218 1.4839483 1.5494365 1.5949702 1.6423254 1.6808147 1.7191599 1.7442641 1.8864732 1.9748741 1.9826987 1.9998231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7699.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2933.155 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.16667 206 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4926210 -3.4885239 -3.4877429 -3.4836978 -3.4776953 -3.4766148 -3.1592474 -3.1591500 -3.1588775 -3.1588650 -3.1578254 -3.1578175 -3.1577251 -3.1577122 -3.1569134 -3.1568885 -0.6318278 -0.5856767 0.0197056 0.0426238 0.0738258 0.1293307 0.1377829 0.1562303 0.2502281 0.2994956 0.3284174 0.3357065 0.3670150 0.3702272 0.4438946 0.4491820 0.4800924 0.4928622 0.7562771 0.8479986 0.8684732 0.9320300 0.9862800 1.0299886 1.0590963 1.1331657 1.1839626 1.3025991 1.3458111 1.4305112 1.4661657 1.5576343 1.6041326 1.6742999 1.7109282 1.7404479 1.7836347 1.8677611 1.9106903 1.9281412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2966.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.25000 207 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4926205 -3.4885238 -3.4877436 -3.4836985 -3.4776970 -3.4766140 -3.1592592 -3.1591479 -3.1588769 -3.1588625 -3.1578258 -3.1578187 -3.1577357 -3.1577205 -3.1569170 -3.1569051 -0.6279493 -0.5898533 0.0131706 0.0371570 0.0831936 0.1256452 0.1365516 0.1631217 0.2494200 0.3037640 0.3282380 0.3371784 0.3669236 0.3701434 0.4415104 0.4460213 0.4779883 0.5045894 0.7601233 0.8463077 0.8806748 0.9319609 0.9678005 1.0221105 1.0598234 1.1367295 1.1889972 1.2913277 1.3240797 1.4188444 1.4463715 1.5555274 1.6006750 1.7066369 1.7511841 1.7660586 1.8104960 1.8358735 1.8583290 1.9335758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.33333 208 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4926211 -3.4885239 -3.4877436 -3.4836984 -3.4776961 -3.4766148 -3.1592613 -3.1591501 -3.1588796 -3.1588588 -3.1578364 -3.1578235 -3.1577465 -3.1577357 -3.1569278 -3.1568930 -0.6229425 -0.5951608 0.0082215 0.0318853 0.0927408 0.1216202 0.1341518 0.1692842 0.2486397 0.3090754 0.3269838 0.3387542 0.3668332 0.3700596 0.4379482 0.4464215 0.4756505 0.5151700 0.7675994 0.8322790 0.8873198 0.9511547 0.9566462 1.0137007 1.0627544 1.1261285 1.1703850 1.2704767 1.3420729 1.4163033 1.4617404 1.5237189 1.5970379 1.6953320 1.7326167 1.7776311 1.8120019 1.8551807 1.9181074 1.9717755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.912 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.41667 209 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4926217 -3.4885260 -3.4877445 -3.4836986 -3.4776966 -3.4766159 -3.1592655 -3.1591700 -3.1588765 -3.1588707 -3.1578497 -3.1578159 -3.1577546 -3.1577394 -3.1569291 -3.1569002 -0.6174370 -0.6008883 0.0053064 0.0280566 0.1017910 0.1168205 0.1316967 0.1733644 0.2480867 0.3146203 0.3243416 0.3399699 0.3667539 0.3700005 0.4346294 0.4484747 0.4742893 0.5222018 0.7771024 0.8143756 0.8962655 0.9400302 0.9824143 1.0059072 1.0676429 1.1042092 1.1673270 1.2269691 1.3922436 1.4213694 1.4764748 1.5232205 1.5557990 1.6505699 1.7135738 1.7576201 1.8588698 1.9263118 1.9850652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3134.602 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.50000 210 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4926218 -3.4885267 -3.4877453 -3.4836998 -3.4776970 -3.4766168 -3.1592687 -3.1591774 -3.1589008 -3.1588893 -3.1578674 -3.1578257 -3.1577615 -3.1577574 -3.1569297 -3.1569129 -0.6139858 -0.6044213 0.0043668 0.0266494 0.1083447 0.1118806 0.1306640 0.1747745 0.2478831 0.3186384 0.3213610 0.3404249 0.3667231 0.3699720 0.4333186 0.4495325 0.4738775 0.5246307 0.7837518 0.8043163 0.9009757 0.9358094 0.9973038 0.9984282 1.0736720 1.0892985 1.1805365 1.1970104 1.4190880 1.4280179 1.4776659 1.5179783 1.5548172 1.6088209 1.7198989 1.7417700 1.9164476 1.9362959 1.9928901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.00000 211 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4923531 -3.4885565 -3.4877289 -3.4839764 -3.4775736 -3.4767316 -3.1592560 -3.1591691 -3.1588870 -3.1588772 -3.1578496 -3.1578070 -3.1577393 -3.1577321 -3.1569177 -3.1568996 -0.6256009 -0.5836727 0.0335064 0.0429436 0.0492160 0.1344868 0.1401965 0.1482603 0.2611292 0.2899230 0.3234713 0.3271610 0.3590588 0.3669017 0.4362349 0.4522460 0.4655223 0.4825213 0.7764516 0.8409412 0.8612019 0.9516633 0.9758387 1.0252265 1.1126127 1.1312921 1.1660518 1.3675772 1.3839790 1.3865305 1.5167728 1.5486661 1.6157146 1.6411716 1.7088357 1.7752094 1.8045775 1.8291892 1.9112343 1.9624903 1.9826170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.08333 212 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4923541 -3.4885564 -3.4877282 -3.4839764 -3.4775741 -3.4767334 -3.1592568 -3.1591667 -3.1588841 -3.1588762 -3.1578551 -3.1578259 -3.1577352 -3.1577266 -3.1569238 -3.1569014 -0.6249069 -0.5843505 0.0284735 0.0369073 0.0588354 0.1331566 0.1409114 0.1499829 0.2608099 0.2908197 0.3235693 0.3274865 0.3590490 0.3667951 0.4361790 0.4485982 0.4712054 0.4828742 0.7721570 0.8471126 0.8644395 0.9367302 0.9797581 1.0345629 1.0993582 1.1292445 1.1853813 1.3299990 1.3731050 1.4239873 1.4829045 1.5595589 1.6144268 1.6544414 1.7167480 1.7852816 1.8114023 1.8519815 1.9055726 1.9301495 1.9585413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7829.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2982.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.16667 213 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4923530 -3.4885561 -3.4877280 -3.4839766 -3.4775732 -3.4767328 -3.1592548 -3.1591731 -3.1588909 -3.1588802 -3.1578351 -3.1578207 -3.1577319 -3.1577227 -3.1569225 -3.1568969 -0.6228752 -0.5863374 0.0179126 0.0317324 0.0710744 0.1298759 0.1422809 0.1543800 0.2599811 0.2933959 0.3236598 0.3284361 0.3590136 0.3665199 0.4363013 0.4435252 0.4793936 0.4862556 0.7662179 0.8461776 0.8783445 0.9253008 0.9745654 1.0458535 1.0850778 1.1288443 1.2132540 1.2899479 1.3647028 1.4219505 1.4672241 1.5401621 1.6111498 1.6916581 1.7571819 1.7841125 1.8486521 1.8588462 1.8891578 1.9072052 1.9251158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 3980.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.25000 214 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4923536 -3.4885564 -3.4877279 -3.4839772 -3.4775739 -3.4767323 -3.1592659 -3.1591747 -3.1588982 -3.1588791 -3.1578487 -3.1578372 -3.1577438 -3.1577185 -3.1569243 -3.1568935 -0.6196612 -0.5894932 0.0081391 0.0261951 0.0827728 0.1259961 0.1422857 0.1602545 0.2589515 0.2972929 0.3232047 0.3298490 0.3589638 0.3661758 0.4357681 0.4408868 0.4810334 0.4974687 0.7646438 0.8321469 0.8864309 0.9393814 0.9658047 1.0384880 1.0892119 1.1189735 1.2293960 1.2772200 1.3470675 1.4097320 1.4504382 1.5360124 1.5922837 1.7342940 1.7692519 1.7985367 1.8200211 1.8718708 1.8928131 1.9143802 1.9524557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.33333 215 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4923542 -3.4885564 -3.4877289 -3.4839767 -3.4775733 -3.4767334 -3.1592594 -3.1591768 -3.1589135 -3.1588911 -3.1578528 -3.1578407 -3.1577456 -3.1577331 -3.1569343 -3.1569110 -0.6155410 -0.5935576 0.0007371 0.0210267 0.0935846 0.1219737 0.1406570 0.1657962 0.2580222 0.3019564 0.3217987 0.3313591 0.3589183 0.3659213 0.4327716 0.4425832 0.4811797 0.5093004 0.7667403 0.8147568 0.8913676 0.9387627 0.9852423 1.0270727 1.0935884 1.0983242 1.2247264 1.2966819 1.3239694 1.4028213 1.4617337 1.5069785 1.5830636 1.7064316 1.7740972 1.7890175 1.8536067 1.8778476 1.9146004 1.9475542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.41667 216 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4923540 -3.4885574 -3.4877286 -3.4839771 -3.4775749 -3.4767336 -3.1592619 -3.1591815 -3.1589065 -3.1588936 -3.1578660 -3.1578403 -3.1577501 -3.1577356 -3.1569373 -3.1569123 -0.6110402 -0.5980198 -0.0037931 0.0173639 0.1031797 0.1174120 0.1385277 0.1695633 0.2573993 0.3064498 0.3195487 0.3325309 0.3588754 0.3657935 0.4300950 0.4450621 0.4812265 0.5180764 0.7687930 0.8026987 0.8963705 0.9306439 1.0087727 1.0204846 1.0819015 1.0941029 1.2183956 1.2726100 1.3612607 1.4002961 1.4534061 1.5301038 1.5349921 1.6607962 1.7850018 1.8171209 1.8332068 1.9091296 1.9480601 1.9592644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3066.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.50000 217 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4923540 -3.4885567 -3.4877292 -3.4839773 -3.4775750 -3.4767344 -3.1592449 -3.1591801 -3.1589043 -3.1588995 -3.1578704 -3.1578411 -3.1577559 -3.1577481 -3.1569325 -3.1569195 -0.6082118 -0.6008343 -0.0053092 0.0160406 0.1101686 0.1123495 0.1375382 0.1708768 0.2571848 0.3087503 0.3180458 0.3329661 0.3588644 0.3657636 0.4290800 0.4461250 0.4812651 0.5213544 0.7691337 0.7988825 0.8987314 0.9278772 1.0105943 1.0230220 1.0816477 1.0912081 1.2152350 1.2598065 1.3858014 1.4027756 1.4491936 1.4972100 1.5674428 1.6203043 1.7944661 1.8185844 1.8683491 1.8988445 1.9207605 1.9513771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 4024.730 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.00000 218 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4919551 -3.4893577 -3.4869451 -3.4843801 -3.4774389 -3.4768627 -3.1592631 -3.1591935 -3.1589157 -3.1588909 -3.1578564 -3.1578175 -3.1577419 -3.1577319 -3.1569281 -3.1569020 -0.6158856 -0.5867856 0.0229797 0.0277370 0.0682519 0.1303631 0.1425862 0.1483775 0.2716573 0.2874816 0.3189996 0.3203591 0.3519679 0.3618481 0.4281688 0.4430476 0.4667455 0.4775661 0.7953847 0.8475136 0.8702005 0.9420195 0.9494770 0.9981855 1.1476078 1.1769681 1.1806125 1.3262632 1.3908443 1.4211573 1.5326362 1.5679428 1.5988542 1.6572777 1.7280758 1.7445510 1.8027223 1.8770837 1.9102456 1.9169318 1.9500959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.08333 219 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4919551 -3.4893577 -3.4869453 -3.4843800 -3.4774393 -3.4768642 -3.1592551 -3.1592011 -3.1589131 -3.1588919 -3.1578613 -3.1578367 -3.1577453 -3.1577309 -3.1569341 -3.1569113 -0.6153616 -0.5872095 0.0195026 0.0251967 0.0723650 0.1297885 0.1432631 0.1496775 0.2712487 0.2882756 0.3191261 0.3206288 0.3519666 0.3616871 0.4286851 0.4410334 0.4706876 0.4787321 0.7874514 0.8474161 0.8771427 0.9255268 0.9638588 1.0103602 1.1195547 1.1687308 1.2092311 1.3123801 1.4072104 1.4171043 1.4988815 1.5520087 1.6357779 1.6530103 1.7206789 1.7723137 1.8239885 1.8608792 1.8776662 1.9320348 1.9434691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.16667 220 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4919560 -3.4893572 -3.4869456 -3.4843806 -3.4774391 -3.4768643 -3.1592584 -3.1591946 -3.1589163 -3.1588971 -3.1578690 -3.1578398 -3.1577450 -3.1577394 -3.1569285 -3.1568987 -0.6138349 -0.5884639 0.0108933 0.0201274 0.0812598 0.1278841 0.1454156 0.1527633 0.2702597 0.2904351 0.3193369 0.3214064 0.3519719 0.3612952 0.4301457 0.4373372 0.4792413 0.4824544 0.7755393 0.8340969 0.8913162 0.9251548 0.9698011 1.0370019 1.0881092 1.1465340 1.2413228 1.2981146 1.3962706 1.4284505 1.4733054 1.5264827 1.5995803 1.7122012 1.7442795 1.7877880 1.8150176 1.8678963 1.8781151 1.9088208 1.9692704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.25000 221 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4919559 -3.4893564 -3.4869438 -3.4843804 -3.4774384 -3.4768631 -3.1592629 -3.1591930 -3.1589140 -3.1588874 -3.1578463 -3.1578423 -3.1577389 -3.1577128 -3.1569299 -3.1568994 -0.6114398 -0.5904866 0.0015200 0.0141554 0.0911024 0.1252460 0.1468798 0.1572602 0.2691489 0.2935217 0.3191310 0.3225912 0.3519739 0.3608953 0.4312788 0.4351747 0.4841158 0.4927609 0.7685859 0.8145035 0.8958240 0.9345685 0.9840222 1.0404629 1.0846268 1.1202743 1.2615884 1.2924846 1.3760719 1.4289610 1.4543715 1.5265032 1.5627853 1.7091455 1.7549011 1.8045194 1.8328613 1.8764363 1.8791109 1.9432094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4293.045 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.33333 222 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4919563 -3.4893571 -3.4869448 -3.4843800 -3.4774397 -3.4768641 -3.1592559 -3.1591939 -3.1589061 -3.1588940 -3.1578611 -3.1578577 -3.1577443 -3.1577365 -3.1569354 -3.1569074 -0.6084076 -0.5931481 -0.0061452 0.0085856 0.1003647 0.1224355 0.1464949 0.1619958 0.2682301 0.2969656 0.3182153 0.3238628 0.3519714 0.3606392 0.4295531 0.4370862 0.4870251 0.5044359 0.7663443 0.7986728 0.8968826 0.9293258 1.0126433 1.0265598 1.0777580 1.1194743 1.2670631 1.3012587 1.3530547 1.4155308 1.4538614 1.5097011 1.5529916 1.6853387 1.7669041 1.7783065 1.8550501 1.8893334 1.9209718 1.9737770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.41667 223 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4919563 -3.4893577 -3.4869452 -3.4843796 -3.4774398 -3.4768647 -3.1592533 -3.1591952 -3.1589076 -3.1588999 -3.1578733 -3.1578513 -3.1577403 -3.1577385 -3.1569342 -3.1569157 -0.6051399 -0.5961446 -0.0110357 0.0046749 0.1082644 0.1193160 0.1452296 0.1653641 0.2676488 0.2999723 0.3168827 0.3248480 0.3519685 0.3605536 0.4278597 0.4394165 0.4888095 0.5133601 0.7647206 0.7914493 0.8964473 0.9216647 1.0136666 1.0267616 1.0839370 1.1220612 1.2582962 1.3278601 1.3403175 1.3996476 1.4341479 1.5073133 1.5484443 1.6703036 1.7732363 1.7859124 1.8418394 1.9004969 1.9193515 1.9499703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 3980.502 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.50000 224 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4919571 -3.4893570 -3.4869447 -3.4843788 -3.4774392 -3.4768655 -3.1592460 -3.1591922 -3.1589002 -3.1588941 -3.1578708 -3.1578458 -3.1577469 -3.1577308 -3.1569333 -3.1569266 -0.6030970 -0.5980883 -0.0127058 0.0032714 0.1131379 0.1162724 0.1445498 0.1665563 0.2674572 0.3012678 0.3161688 0.3252150 0.3519712 0.3605519 0.4272458 0.4403550 0.4894065 0.5167431 0.7634708 0.7902631 0.8962894 0.9183189 1.0094857 1.0245923 1.1049913 1.1119318 1.2524954 1.3312207 1.3519856 1.3917051 1.4278015 1.4792926 1.5835240 1.6390859 1.7824155 1.8171974 1.8411773 1.8641250 1.9077694 1.9407788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8318.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3697.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 431.062 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.00000 225 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4914395 -3.4901205 -3.4861981 -3.4848957 -3.4772971 -3.4770050 -3.1592422 -3.1592163 -3.1589236 -3.1589133 -3.1578829 -3.1578659 -3.1577533 -3.1577256 -3.1569394 -3.1569374 -0.6066076 -0.5916881 0.0159796 0.0179194 0.0878262 0.1205912 0.1448136 0.1479428 0.2808446 0.2873264 0.3152773 0.3154839 0.3479028 0.3548057 0.4258712 0.4350463 0.4683765 0.4735281 0.8140796 0.8450943 0.8828874 0.9247902 0.9427348 0.9739307 1.1799806 1.1895449 1.2050111 1.2779551 1.4371161 1.4748228 1.5509623 1.5625924 1.6121862 1.6167360 1.6936979 1.6939263 1.7900893 1.8525282 1.9476706 1.9788598 1.9888108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5455.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3637.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.08333 226 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4914401 -3.4901204 -3.4861969 -3.4848954 -3.4772968 -3.4770044 -3.1592441 -3.1592144 -3.1589099 -3.1589029 -3.1578599 -3.1578528 -3.1577470 -3.1577404 -3.1569345 -3.1569142 -0.6062866 -0.5918517 0.0131116 0.0158580 0.0901911 0.1209106 0.1454711 0.1489840 0.2804650 0.2878398 0.3154347 0.3157717 0.3479310 0.3547367 0.4262628 0.4340228 0.4714601 0.4754341 0.8035115 0.8369008 0.8930397 0.9201167 0.9560877 0.9848477 1.1405935 1.1760116 1.2355957 1.2915529 1.4408248 1.4636861 1.5224048 1.5431095 1.6079153 1.6607699 1.6770528 1.7336252 1.7886094 1.8219655 1.9505047 1.9613355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8093.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.16667 227 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4914394 -3.4901201 -3.4861967 -3.4848953 -3.4772968 -3.4770042 -3.1592417 -3.1592140 -3.1589195 -3.1588937 -3.1578665 -3.1578447 -3.1577401 -3.1577393 -3.1569273 -3.1569175 -0.6053600 -0.5923477 0.0059891 0.0106646 0.0959074 0.1213878 0.1476227 0.1513586 0.2796380 0.2891353 0.3159382 0.3163500 0.3480039 0.3545881 0.4274086 0.4319771 0.4792498 0.4805982 0.7867178 0.8172478 0.9045374 0.9240404 0.9759413 1.0155512 1.0991383 1.1378084 1.2696839 1.3081140 1.4310891 1.4570053 1.5017968 1.5161913 1.5810164 1.6562637 1.7267544 1.7594171 1.7756632 1.8331421 1.9466433 1.9654376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.25000 228 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4914397 -3.4901197 -3.4861971 -3.4848950 -3.4772961 -3.4770035 -3.1592546 -3.1592104 -3.1589220 -3.1588936 -3.1578691 -3.1578453 -3.1577386 -3.1577221 -3.1569268 -3.1569032 -0.6039334 -0.5931853 -0.0023644 0.0041288 0.1027018 0.1214680 0.1500048 0.1545952 0.2788150 0.2908589 0.3162873 0.3172072 0.3480994 0.3544662 0.4286928 0.4307099 0.4865260 0.4900882 0.7747193 0.7978987 0.9064810 0.9265535 1.0070090 1.0386077 1.0747446 1.1069284 1.2843635 1.3083687 1.4215280 1.4571819 1.4831782 1.5155977 1.5415673 1.6592332 1.6884237 1.7385472 1.8573879 1.9180271 1.9253108 1.9667340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2683.153 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.33333 229 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4914401 -3.4901207 -3.4861967 -3.4848951 -3.4772967 -3.4770041 -3.1592549 -3.1592182 -3.1589058 -3.1588910 -3.1578622 -3.1578464 -3.1577413 -3.1577394 -3.1569290 -3.1569138 -0.6021764 -0.5943520 -0.0096198 -0.0019545 0.1090896 0.1210736 0.1510798 0.1582290 0.2782117 0.2926744 0.3161735 0.3181768 0.3481943 0.3544321 0.4282686 0.4320914 0.4922704 0.5004824 0.7688110 0.7851591 0.9038318 0.9207433 1.0269026 1.0301773 1.0751748 1.1162244 1.2854288 1.2986941 1.4151415 1.4516514 1.4542927 1.5092900 1.5385499 1.6611280 1.6743616 1.7223469 1.8739886 1.9429938 1.9632296 1.9784776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8093.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4316.763 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.41667 230 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4914414 -3.4901203 -3.4861970 -3.4848950 -3.4772972 -3.4770060 -3.1592527 -3.1592098 -3.1589097 -3.1588961 -3.1578730 -3.1578589 -3.1577545 -3.1577375 -3.1569375 -3.1569312 -0.6003467 -0.5957488 -0.0144219 -0.0061826 0.1142083 0.1201282 0.1511726 0.1609250 0.2778764 0.2941328 0.3158118 0.3189055 0.3482543 0.3544671 0.4277302 0.4337656 0.4960423 0.5082298 0.7661506 0.7808983 0.8984175 0.9121550 1.0149245 1.0239895 1.1031302 1.1326715 1.2798185 1.3063176 1.3899876 1.4136075 1.4512100 1.5064743 1.5544602 1.6516329 1.6952498 1.7324248 1.8269369 1.8792150 1.9854256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.50000 231 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4914415 -3.4901208 -3.4861971 -3.4848961 -3.4772975 -3.4770060 -3.1592468 -3.1592249 -3.1589139 -3.1589071 -3.1578857 -3.1578730 -3.1577491 -3.1577406 -3.1569382 -3.1569345 -0.5992335 -0.5967038 -0.0160907 -0.0076900 0.1169845 0.1188733 0.1510748 0.1618908 0.2777657 0.2947029 0.3156210 0.3191697 0.3482689 0.3544972 0.4275607 0.4344364 0.4973296 0.5111086 0.7652316 0.7807575 0.8958446 0.9076034 1.0108013 1.0198195 1.1255295 1.1301047 1.2778181 1.3195539 1.3755226 1.3880555 1.4590188 1.4914415 1.5790635 1.6355940 1.7078270 1.7578222 1.8124162 1.8298368 1.9934574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8228.330 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3657.035 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.00000 232 MATRIX SIZE 548 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4908224 -3.4908224 -3.4855068 -3.4855068 -3.4771504 -3.4771504 -3.1592289 -3.1592289 -3.1589221 -3.1589221 -3.1578749 -3.1578749 -3.1577340 -3.1577340 -3.1569294 -3.1569294 -0.5983817 -0.5983817 0.0140459 0.0140459 0.1059003 0.1059003 0.1466880 0.1466880 0.2862289 0.2862289 0.3136694 0.3136694 0.3489717 0.3489717 0.4288302 0.4288302 0.4705315 0.4705315 0.8317428 0.8317428 0.9020430 0.9020430 0.9546427 0.9546427 1.1939979 1.1939979 1.2340710 1.2340710 1.5124856 1.5124856 1.5232679 1.5232679 1.6168241 1.6168241 1.6643758 1.6643758 1.8146542 1.8146542 1.9729313 1.9729313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8138.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.08333 233 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908215 -3.4908215 -3.4855070 -3.4855070 -3.4771500 -3.4771500 -3.1592273 -3.1592273 -3.1589092 -3.1589092 -3.1578539 -3.1578539 -3.1577406 -3.1577406 -3.1569192 -3.1569192 -0.5982929 -0.5982929 0.0117018 0.0117018 0.1071539 0.1071539 0.1475011 0.1475011 0.2862231 0.2862231 0.3139087 0.3139087 0.3489958 0.3489958 0.4286192 0.4286192 0.4730390 0.4730390 0.8205733 0.8205733 0.9091128 0.9091128 0.9645268 0.9645268 1.1613750 1.1613750 1.2635928 1.2635928 1.4942510 1.4942510 1.5222642 1.5222642 1.6030454 1.6030454 1.7053065 1.7053065 1.7900022 1.7900022 1.9850363 1.9850363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.16667 234 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908213 -3.4908213 -3.4855066 -3.4855066 -3.4771495 -3.4771495 -3.1592253 -3.1592253 -3.1589093 -3.1589093 -3.1578540 -3.1578540 -3.1577363 -3.1577363 -3.1569202 -3.1569202 -0.5980494 -0.5980494 0.0057275 0.0057275 0.1101829 0.1101829 0.1496399 0.1496399 0.2862520 0.2862520 0.3145104 0.3145104 0.3490726 0.3490726 0.4283377 0.4283377 0.4796571 0.4796571 0.8007412 0.8007412 0.9162643 0.9162643 0.9931082 0.9931082 1.1176449 1.1176449 1.2943691 1.2943691 1.4667577 1.4667577 1.5222139 1.5222139 1.5824871 1.5824871 1.7307027 1.7307027 1.7968914 1.7968914 1.9948409 1.9948409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3066.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.25000 235 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908214 -3.4908214 -3.4855070 -3.4855070 -3.4771490 -3.4771490 -3.1592356 -3.1592356 -3.1589088 -3.1589088 -3.1578585 -3.1578585 -3.1577326 -3.1577326 -3.1569110 -3.1569110 -0.5977156 -0.5977156 -0.0016357 -0.0016357 0.1136418 0.1136418 0.1523293 0.1523293 0.2864101 0.2864101 0.3152040 0.3152040 0.3492001 0.3492001 0.4284691 0.4284691 0.4883317 0.4883317 0.7844008 0.7844008 0.9170567 0.9170567 1.0265325 1.0265325 1.0854404 1.0854404 1.3019342 1.3019342 1.4639740 1.4639740 1.5029270 1.5029270 1.5738836 1.5738836 1.6926886 1.6926886 1.8887022 1.8887022 1.9715388 1.9715388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3066.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.33333 236 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908215 -3.4908215 -3.4855073 -3.4855073 -3.4771494 -3.4771494 -3.1592375 -3.1592375 -3.1589110 -3.1589110 -3.1578618 -3.1578618 -3.1577332 -3.1577332 -3.1569162 -3.1569162 -0.5973809 -0.5973809 -0.0083113 -0.0083113 0.1165891 0.1165891 0.1547263 0.1547263 0.2866917 0.2866917 0.3157789 0.3157789 0.3493316 0.3493316 0.4290450 0.4290450 0.4966608 0.4966608 0.7750584 0.7750584 0.9120550 0.9120550 1.0300026 1.0300026 1.0951076 1.0951076 1.2942292 1.2942292 1.4523055 1.4523055 1.4894569 1.4894569 1.5788597 1.5788597 1.6758589 1.6758589 1.9093675 1.9093675 1.9924821 1.9924821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.41667 237 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4908226 -3.4908226 -3.4855074 -3.4855074 -3.4771513 -3.4771513 -3.1592359 -3.1592359 -3.1589111 -3.1589111 -3.1578789 -3.1578789 -3.1577448 -3.1577448 -3.1569359 -3.1569359 -0.5971358 -0.5971358 -0.0128580 -0.0128580 0.1185319 0.1185319 0.1562828 0.1562828 0.2869698 0.2869698 0.3161173 0.3161173 0.3494343 0.3494343 0.4296965 0.4296965 0.5025236 0.5025236 0.7720428 0.7720428 0.9037536 0.9037536 1.0187811 1.0187811 1.1234756 1.1234756 1.2918682 1.2918682 1.4056987 1.4056987 1.5124013 1.5124013 1.5719209 1.5719209 1.6942872 1.6942872 1.8453289 1.8453289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4245.869 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.50000 238 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4908217 -3.4908217 -3.4855070 -3.4855070 -3.4771511 -3.4771511 -3.1592313 -3.1592313 -3.1589010 -3.1589010 -3.1578616 -3.1578616 -3.1577439 -3.1577439 -3.1569363 -3.1569363 -0.5970456 -0.5970456 -0.0144602 -0.0144602 0.1192107 0.1192107 0.1568126 0.1568126 0.2870899 0.2870899 0.3162328 0.3162328 0.3494791 0.3494791 0.4299820 0.4299820 0.5046133 0.5046133 0.7718318 0.7718318 0.8994253 0.8994253 1.0148250 1.0148250 1.1353243 1.1353243 1.2961247 1.2961247 1.3818066 1.3818066 1.5261111 1.5261111 1.5621402 1.5621402 1.7174982 1.7174982 1.8090319 1.8090319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8138.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2712.856 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.00000 239 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4929175 -3.4884963 -3.4877721 -3.4834091 -3.4777256 -3.4765895 -3.1592757 -3.1591385 -3.1588861 -3.1588605 -3.1578718 -3.1578321 -3.1577367 -3.1577340 -3.1569469 -3.1569088 -0.6367695 -0.5810038 0.0262080 0.0507898 0.0689046 0.1340938 0.1379383 0.1457670 0.2476997 0.2945394 0.3274727 0.3315270 0.3701996 0.3719700 0.4550415 0.4616898 0.4720464 0.4769292 0.7498711 0.8315242 0.8472599 0.9960398 1.0039007 1.0178405 1.0693359 1.1065106 1.1203659 1.3437599 1.4666057 1.5041837 1.5278769 1.5394782 1.5729865 1.5937513 1.5994771 1.6548748 1.7238011 1.9934258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3100.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.08333 240 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4929172 -3.4884953 -3.4877726 -3.4834114 -3.4777262 -3.4765864 -3.1592994 -3.1591383 -3.1588868 -3.1588787 -3.1578403 -3.1578350 -3.1577386 -3.1577313 -3.1569369 -3.1569082 -0.6359067 -0.5819785 0.0250524 0.0493365 0.0700587 0.1337350 0.1367932 0.1485507 0.2474564 0.2956284 0.3278315 0.3317968 0.3701713 0.3719663 0.4537646 0.4559651 0.4756410 0.4800420 0.7527591 0.8380056 0.8473940 0.9841769 0.9961615 1.0145641 1.0705482 1.1102562 1.1374170 1.3342606 1.4270604 1.4710390 1.5300997 1.5428831 1.5985615 1.6105453 1.6342683 1.6774315 1.7219325 1.9215552 1.9690960 1.9937880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2595.348 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.16667 241 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4929159 -3.4884940 -3.4877713 -3.4834108 -3.4777250 -3.4765858 -3.1592722 -3.1591364 -3.1588825 -3.1588797 -3.1578278 -3.1578179 -3.1577261 -3.1576991 -3.1569224 -3.1568969 -0.6333734 -0.5848167 0.0219212 0.0459291 0.0734628 0.1327578 0.1334077 0.1554515 0.2468174 0.2988658 0.3286917 0.3325219 0.3701206 0.3719777 0.4495912 0.4498634 0.4730019 0.4926223 0.7606910 0.8466693 0.8560624 0.9575676 0.9930714 0.9965315 1.0742757 1.1178478 1.1677278 1.3134402 1.3657199 1.4394663 1.5181149 1.5335852 1.6295432 1.6591656 1.6979118 1.7230227 1.7308259 1.8569288 1.8896703 1.9421241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.25000 242 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4929169 -3.4884955 -3.4877722 -3.4834109 -3.4777259 -3.4765859 -3.1592719 -3.1591487 -3.1588865 -3.1588806 -3.1578322 -3.1578219 -3.1577320 -3.1577270 -3.1569199 -3.1569036 -0.6293403 -0.5892694 0.0177936 0.0421275 0.0789038 0.1279722 0.1314544 0.1635159 0.2459511 0.3039735 0.3293137 0.3335984 0.3700193 0.3719944 0.4428225 0.4468613 0.4709556 0.5051864 0.7714494 0.8419502 0.8819122 0.9412183 0.9674281 0.9971232 1.0810613 1.1127656 1.1832784 1.3037645 1.3060075 1.4402070 1.5139231 1.5206664 1.6300077 1.6976992 1.7031585 1.7738362 1.8010566 1.8127959 1.8334473 1.9236665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.33333 243 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4929157 -3.4884957 -3.4877725 -3.4834119 -3.4777267 -3.4765856 -3.1592732 -3.1591521 -3.1588813 -3.1588770 -3.1578290 -3.1578265 -3.1577470 -3.1577383 -3.1569351 -3.1568933 -0.6241241 -0.5949069 0.0139391 0.0388897 0.0860409 0.1208287 0.1302025 0.1703515 0.2451132 0.3102772 0.3288460 0.3347857 0.3699076 0.3719944 0.4355240 0.4468335 0.4699077 0.5158547 0.7816795 0.8320430 0.9098094 0.9398533 0.9469274 0.9978195 1.0926189 1.0997778 1.1598758 1.2448851 1.3393489 1.4697681 1.5134824 1.5139624 1.6093934 1.6706312 1.6844997 1.7325428 1.8335903 1.8771696 1.9004052 1.9507919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.41667 244 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4929155 -3.4884971 -3.4877726 -3.4834119 -3.4777259 -3.4765875 -3.1592541 -3.1591483 -3.1588959 -3.1588755 -3.1578526 -3.1578194 -3.1577526 -3.1577415 -3.1569238 -3.1569075 -0.6183758 -0.6009646 0.0113163 0.0367155 0.0943964 0.1124548 0.1293180 0.1747118 0.2445190 0.3167347 0.3266421 0.3357345 0.3698113 0.3720144 0.4300635 0.4482871 0.4694652 0.5230011 0.7883793 0.8220228 0.9320324 0.9333422 0.9495788 0.9983995 1.0907714 1.1121674 1.1240566 1.1920989 1.3916703 1.5069755 1.5129232 1.5174371 1.5748017 1.6390147 1.6587637 1.6672421 1.9021606 1.9454238 1.9881442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.50000 245 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4929140 -3.4884966 -3.4877738 -3.4834110 -3.4777255 -3.4765864 -3.1592487 -3.1591489 -3.1589128 -3.1588988 -3.1578615 -3.1578047 -3.1577603 -3.1577192 -3.1569297 -3.1568943 -0.6147682 -0.6046856 0.0104014 0.0359463 0.1029385 0.1039101 0.1290017 0.1761907 0.2443041 0.3216620 0.3232509 0.3361098 0.3697702 0.3720388 0.4280636 0.4491208 0.4693530 0.5255189 0.7905626 0.8179321 0.9293476 0.9406161 0.9551965 0.9986257 1.0929566 1.1025650 1.1352184 1.1569066 1.4255198 1.5010189 1.5135123 1.5324340 1.5747848 1.6070006 1.6437661 1.6480359 1.9482339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8093.931 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.00000 246 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4929356 -3.4886131 -3.4876727 -3.4834100 -3.4776317 -3.4766788 -3.1592605 -3.1591412 -3.1588870 -3.1588855 -3.1578883 -3.1578297 -3.1577400 -3.1577358 -3.1569478 -3.1569078 -0.6285064 -0.5808849 0.0347075 0.0446942 0.0515675 0.1389791 0.1403659 0.1442501 0.2547269 0.2859529 0.3220279 0.3225116 0.3646286 0.3708351 0.4479862 0.4595665 0.4602385 0.4710748 0.7594589 0.8254322 0.8519444 0.9840136 0.9970770 1.0598989 1.0777400 1.1116509 1.1339591 1.3501740 1.4618966 1.4654909 1.5554811 1.5563985 1.5812398 1.6039344 1.6705478 1.6987971 1.7445670 1.9374006 1.9676515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.08333 247 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4929351 -3.4886133 -3.4876720 -3.4834097 -3.4776317 -3.4766758 -3.1592707 -3.1591434 -3.1588854 -3.1588844 -3.1578632 -3.1578288 -3.1577374 -3.1577179 -3.1569263 -3.1568933 -0.6277444 -0.5816879 0.0318093 0.0430529 0.0545719 0.1372764 0.1402301 0.1470113 0.2543436 0.2871584 0.3222750 0.3229037 0.3646190 0.3708179 0.4464657 0.4515763 0.4673804 0.4739321 0.7622046 0.8326950 0.8488863 0.9670013 1.0069155 1.0512834 1.0881944 1.0991782 1.1530824 1.3409345 1.4118268 1.4742825 1.5349265 1.5509859 1.6247267 1.6339940 1.6702036 1.7111147 1.7547308 1.9078741 1.9320344 1.9862246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7742.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3441.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.717 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.16667 248 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4929344 -3.4886121 -3.4876711 -3.4834094 -3.4776312 -3.4766758 -3.1592466 -3.1591417 -3.1588823 -3.1588744 -3.1578400 -3.1578291 -3.1577277 -3.1577060 -3.1569184 -3.1569011 -0.6255105 -0.5840346 0.0248640 0.0408931 0.0603527 0.1330374 0.1391824 0.1537990 0.2533517 0.2906457 0.3228088 0.3239677 0.3646036 0.3707669 0.4428047 0.4442325 0.4699094 0.4842509 0.7703017 0.8383227 0.8538696 0.9508003 0.9961540 1.0444126 1.0911112 1.1079110 1.1761735 1.3093735 1.3693835 1.4409379 1.5103145 1.5937337 1.6121117 1.6910085 1.7083318 1.7317054 1.7977509 1.8416704 1.8797208 1.9499382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5161.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3441.203 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.25000 249 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4929347 -3.4886114 -3.4876721 -3.4834093 -3.4776310 -3.4766751 -3.1592485 -3.1591555 -3.1588854 -3.1588625 -3.1578443 -3.1578278 -3.1577341 -3.1577163 -3.1569131 -3.1568894 -0.6219643 -0.5877382 0.0170151 0.0388836 0.0676139 0.1266407 0.1375072 0.1616353 0.2521273 0.2959640 0.3230592 0.3254424 0.3645580 0.3707016 0.4342958 0.4429002 0.4709171 0.4969637 0.7812016 0.8258874 0.8812999 0.9413143 0.9750049 1.0436148 1.0872779 1.1189886 1.1874754 1.2806148 1.3206216 1.4484536 1.4961918 1.5859753 1.6158666 1.6947934 1.7303320 1.7764990 1.8153589 1.8508332 1.8625400 1.9173113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.33333 250 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4929342 -3.4886132 -3.4876723 -3.4834086 -3.4776317 -3.4766751 -3.1592517 -3.1591578 -3.1588817 -3.1588649 -3.1578470 -3.1578366 -3.1577410 -3.1577299 -3.1569241 -3.1568856 -0.6173954 -0.5924672 0.0103541 0.0371178 0.0761788 0.1184312 0.1358423 0.1681688 0.2510236 0.3023037 0.3222707 0.3269781 0.3645046 0.3706507 0.4265525 0.4435517 0.4715282 0.5091776 0.7857820 0.8197454 0.9084960 0.9293625 0.9735087 1.0423018 1.0820957 1.1151609 1.1676921 1.2620626 1.3082999 1.4812857 1.4949009 1.5622364 1.5929701 1.6713552 1.7254971 1.7401979 1.8510495 1.9017256 1.9368472 1.9429687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8005.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.41667 251 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4929345 -3.4886145 -3.4876729 -3.4834090 -3.4776325 -3.4766768 -3.1592503 -3.1591682 -3.1588894 -3.1588731 -3.1578731 -3.1578426 -3.1577497 -3.1577446 -3.1569257 -3.1569077 -0.6123738 -0.5976076 0.0060049 0.0358762 0.0854863 0.1092088 0.1346661 0.1722744 0.2502854 0.3085658 0.3199998 0.3281702 0.3644524 0.3706179 0.4211657 0.4449691 0.4718789 0.5183309 0.7804996 0.8226531 0.9184391 0.9284976 0.9918143 1.0383304 1.0770899 1.0980433 1.1490536 1.2211881 1.3556727 1.4819276 1.5309226 1.5417264 1.5551277 1.6649179 1.6805374 1.7060440 1.9091658 1.9688909 1.9842868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.50000 252 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4929339 -3.4886150 -3.4876729 -3.4834094 -3.4776327 -3.4766757 -3.1592628 -3.1591788 -3.1588824 -3.1588813 -3.1578718 -3.1578209 -3.1577526 -3.1577261 -3.1569296 -3.1568964 -0.6092030 -0.6008222 0.0045056 0.0354273 0.0919346 0.1027657 0.1342472 0.1736510 0.2500326 0.3123386 0.3176722 0.3286335 0.3644280 0.3706162 0.4192400 0.4456731 0.4719996 0.5217997 0.7772321 0.8242113 0.9168853 0.9343062 1.0064667 1.0329984 1.0782937 1.0830474 1.1455119 1.2037392 1.3890219 1.4682228 1.5200624 1.5345224 1.5838819 1.6372050 1.6691748 1.6925406 1.9722114 1.9750974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 15922.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.00000 253 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4928062 -3.4894418 -3.4868639 -3.4835509 -3.4775235 -3.4767784 -3.1592490 -3.1591626 -3.1588920 -3.1588869 -3.1578614 -3.1578401 -3.1577339 -3.1577298 -3.1569132 -3.1568982 -0.6195043 -0.5818162 0.0242637 0.0345023 0.0604916 0.1407073 0.1425565 0.1447258 0.2630157 0.2807278 0.3140360 0.3160035 0.3587406 0.3697856 0.4344585 0.4475870 0.4614981 0.4684761 0.7673774 0.8260941 0.8463734 0.9517008 0.9940142 1.0620402 1.1267344 1.1354587 1.1718307 1.3665427 1.4175125 1.4423798 1.5689976 1.5703845 1.5951719 1.6333836 1.7170556 1.7549824 1.8158827 1.8677406 1.9102733 1.9139843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8005.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.08333 254 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4928065 -3.4894415 -3.4868649 -3.4835507 -3.4775236 -3.4767807 -3.1592639 -3.1591547 -3.1588865 -3.1588801 -3.1578765 -3.1578422 -3.1577396 -3.1577306 -3.1569258 -3.1568995 -0.6188714 -0.5824192 0.0223410 0.0336595 0.0615131 0.1378254 0.1440677 0.1467988 0.2624054 0.2820044 0.3144519 0.3163042 0.3587379 0.3696865 0.4341019 0.4430124 0.4660896 0.4704041 0.7678053 0.8331849 0.8423874 0.9469509 1.0034107 1.0593887 1.1133792 1.1298730 1.1918084 1.3469962 1.3921722 1.4704136 1.5348871 1.5444974 1.6392582 1.6748821 1.7020253 1.7564498 1.8322846 1.8631697 1.8861422 1.9117796 1.9855974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3479.796 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.16667 255 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4928059 -3.4894408 -3.4868642 -3.4835504 -3.4775231 -3.4767800 -3.1592483 -3.1591563 -3.1588817 -3.1588785 -3.1578588 -3.1578428 -3.1577282 -3.1577222 -3.1569188 -3.1569045 -0.6170204 -0.5841876 0.0170187 0.0318228 0.0647680 0.1323304 0.1447211 0.1526127 0.2609852 0.2854365 0.3155769 0.3170472 0.3587406 0.3694259 0.4327167 0.4360561 0.4709455 0.4785929 0.7718914 0.8230551 0.8612786 0.9410109 1.0057627 1.0625394 1.0935046 1.1298061 1.2136870 1.3001055 1.3816409 1.4490958 1.5125477 1.5619247 1.6365510 1.7192217 1.7352550 1.7627038 1.8074222 1.8778753 1.8875292 1.9124418 1.9462171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.25000 256 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4928067 -3.4894412 -3.4868644 -3.4835510 -3.4775237 -3.4767794 -3.1592486 -3.1591766 -3.1588944 -3.1588841 -3.1578702 -3.1578596 -3.1577424 -3.1577285 -3.1569173 -3.1568956 -0.6140956 -0.5870018 0.0100769 0.0298206 0.0702375 0.1254788 0.1436654 0.1596942 0.2594248 0.2902534 0.3166735 0.3181285 0.3587304 0.3690923 0.4263001 0.4348661 0.4737586 0.4907025 0.7798836 0.8090753 0.8906360 0.9329019 0.9931435 1.0756528 1.0837937 1.1217455 1.2271624 1.2641607 1.3459149 1.4550975 1.4954996 1.5718397 1.6103972 1.7228375 1.7363912 1.8034143 1.8388187 1.8698666 1.8909932 1.9279316 1.9471171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.33333 257 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4928067 -3.4894421 -3.4868643 -3.4835506 -3.4775239 -3.4767799 -3.1592451 -3.1591807 -3.1588886 -3.1588852 -3.1578727 -3.1578605 -3.1577464 -3.1577397 -3.1569288 -3.1569019 -0.6103514 -0.5906374 0.0036974 0.0280376 0.0774371 0.1176466 0.1419665 0.1655840 0.2581626 0.2956044 0.3164883 0.3197884 0.3587238 0.3688195 0.4196865 0.4359043 0.4756014 0.5030616 0.7798710 0.8107158 0.9106593 0.9211251 0.9983498 1.0710462 1.0866502 1.1003841 1.2182766 1.2746000 1.3025899 1.4650915 1.5145495 1.5452510 1.5656425 1.7210489 1.7495951 1.7927043 1.8455775 1.8935610 1.9229710 1.9515555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.41667 258 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4928061 -3.4894421 -3.4868642 -3.4835508 -3.4775245 -3.4767803 -3.1592481 -3.1591797 -3.1588840 -3.1588735 -3.1578755 -3.1578439 -3.1577426 -3.1577336 -3.1569283 -3.1569073 -0.6062602 -0.5946502 -0.0006332 0.0267871 0.0853484 0.1095085 0.1405459 0.1692603 0.2573791 0.3003265 0.3152659 0.3212039 0.3587172 0.3686635 0.4151516 0.4371905 0.4766377 0.5125945 0.7741218 0.8205266 0.9048791 0.9247699 1.0251244 1.0641789 1.0718467 1.0859626 1.1966025 1.2733253 1.3181635 1.4549423 1.5133021 1.5161971 1.5714802 1.7023297 1.7399814 1.7773328 1.8741278 1.9094323 1.9501777 1.9947524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.50000 259 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4928066 -3.4894427 -3.4868643 -3.4835506 -3.4775247 -3.4767810 -3.1592517 -3.1591863 -3.1588837 -3.1588734 -3.1578791 -3.1578452 -3.1577543 -3.1577396 -3.1569310 -3.1569193 -0.6036688 -0.5972134 -0.0021542 0.0263347 0.0902200 0.1045836 0.1400065 0.1704872 0.2571141 0.3024582 0.3143625 0.3217444 0.3587086 0.3686243 0.4135351 0.4377582 0.4769662 0.5162297 0.7719711 0.8235175 0.9067036 0.9218943 1.0536881 1.0544819 1.0626627 1.0745496 1.1856772 1.2653029 1.3469460 1.4372020 1.5005278 1.5022653 1.6134228 1.6626486 1.7443425 1.7663445 1.9138189 1.9290986 1.9530681 1.9535746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.00000 260 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925328 -3.4902311 -3.4860947 -3.4838309 -3.4774041 -3.4768937 -3.1592539 -3.1591691 -3.1589129 -3.1588884 -3.1578677 -3.1578390 -3.1577291 -3.1577175 -3.1569276 -3.1568887 -0.6103786 -0.5842181 0.0145446 0.0204211 0.0790908 0.1368984 0.1444415 0.1465142 0.2713959 0.2791100 0.3072774 0.3101432 0.3538988 0.3670965 0.4231178 0.4363979 0.4630221 0.4666175 0.7758577 0.8284254 0.8389957 0.9214792 0.9974553 1.0467667 1.1601090 1.1963882 1.1984676 1.3576501 1.4148097 1.4374612 1.5649705 1.5808198 1.6200281 1.6574776 1.7250775 1.7773692 1.8144208 1.8475069 1.8811984 1.9113778 1.9516269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.08333 261 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4925336 -3.4902308 -3.4860958 -3.4838300 -3.4774044 -3.4768960 -3.1592470 -3.1591769 -3.1589117 -3.1588899 -3.1578893 -3.1578525 -3.1577413 -3.1577303 -3.1569298 -3.1569059 -0.6099043 -0.5845995 0.0129839 0.0199502 0.0790306 0.1346568 0.1455477 0.1484070 0.2704956 0.2803901 0.3077578 0.3105336 0.3539035 0.3669025 0.4231601 0.4334704 0.4666070 0.4686312 0.7729748 0.8223209 0.8484437 0.9266359 1.0039498 1.0456695 1.1336893 1.1819440 1.2286041 1.3375790 1.4126762 1.4592068 1.5316970 1.5602035 1.6385005 1.6956983 1.7137785 1.7827559 1.8152066 1.8346473 1.8712649 1.9318173 1.9471709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3597.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.16667 262 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4925343 -3.4902311 -3.4860962 -3.4838304 -3.4774042 -3.4768958 -3.1592495 -3.1591888 -3.1589022 -3.1588954 -3.1578884 -3.1578587 -3.1577409 -3.1577339 -3.1569221 -3.1569072 -0.6085229 -0.5857269 0.0087602 0.0186349 0.0796863 0.1293091 0.1483271 0.1521405 0.2687659 0.2833049 0.3091285 0.3114795 0.3539177 0.3664180 0.4230242 0.4279194 0.4724852 0.4759337 0.7712410 0.8060672 0.8749381 0.9332532 1.0144939 1.0477217 1.1003634 1.1594817 1.2508788 1.3129914 1.4074591 1.4598174 1.5262882 1.5337748 1.6187580 1.7217847 1.7470092 1.7783056 1.8013237 1.8394413 1.9041993 1.9260552 1.9714632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.25000 263 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4925347 -3.4902302 -3.4860954 -3.4838302 -3.4774037 -3.4768953 -3.1592415 -3.1591962 -3.1589030 -3.1588864 -3.1578720 -3.1578652 -3.1577400 -3.1577287 -3.1569221 -3.1568992 -0.6063574 -0.5875454 0.0031372 0.0167975 0.0821736 0.1229908 0.1486837 0.1577838 0.2671573 0.2868884 0.3109932 0.3125302 0.3539455 0.3658661 0.4199142 0.4256317 0.4772009 0.4870161 0.7747233 0.7938578 0.9046213 0.9300749 1.0112092 1.0635708 1.0845051 1.1273772 1.2593616 1.2939028 1.3806270 1.4633570 1.5107152 1.5394945 1.5862263 1.7011898 1.7563160 1.8035178 1.8406205 1.8644634 1.8943901 1.9513730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3066.461 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.33333 264 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4925345 -3.4902313 -3.4860952 -3.4838313 -3.4774055 -3.4768956 -3.1592444 -3.1592007 -3.1588985 -3.1588917 -3.1578774 -3.1578706 -3.1577473 -3.1577396 -3.1569338 -3.1569095 -0.6036170 -0.5899397 -0.0022586 0.0149228 0.0865532 0.1164869 0.1476731 0.1626548 0.2659703 0.2904877 0.3122121 0.3138348 0.3539621 0.3654210 0.4151368 0.4263725 0.4806277 0.4982525 0.7744183 0.7996047 0.9120790 0.9231200 1.0207903 1.0647002 1.0758654 1.1149551 1.2671635 1.2706022 1.3525001 1.4591797 1.5106900 1.5302556 1.5520690 1.7195378 1.7666056 1.8013938 1.8511788 1.8559739 1.9381768 1.9728053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.41667 265 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4925344 -3.4902313 -3.4860956 -3.4838303 -3.4774051 -3.4768963 -3.1592415 -3.1591947 -3.1589002 -3.1588949 -3.1578818 -3.1578647 -3.1577399 -3.1577377 -3.1569336 -3.1569154 -0.6006596 -0.5926433 -0.0060496 0.0135302 0.0919085 0.1102921 0.1464832 0.1656872 0.2652790 0.2933190 0.3122841 0.3152740 0.3539774 0.3651996 0.4117737 0.4273278 0.4825579 0.5066870 0.7740672 0.8134430 0.8960781 0.9192240 1.0462056 1.0571343 1.0660695 1.1160035 1.2398002 1.2899851 1.3409323 1.4348730 1.4859805 1.5035179 1.5931435 1.7125025 1.7820262 1.8179101 1.8381448 1.8596121 1.9295068 1.9707157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.50000 266 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4925345 -3.4902309 -3.4860957 -3.4838307 -3.4774055 -3.4768970 -3.1592420 -3.1591936 -3.1589008 -3.1588946 -3.1578845 -3.1578637 -3.1577581 -3.1577358 -3.1569359 -3.1569285 -0.5987938 -0.5944166 -0.0074042 0.0130157 0.0952256 0.1067848 0.1459770 0.1666949 0.2650542 0.2944321 0.3121573 0.3158495 0.3539832 0.3651281 0.4105757 0.4277321 0.4831683 0.5098208 0.7752858 0.8187176 0.8963384 0.9077992 1.0502638 1.0517191 1.0931859 1.0961659 1.2280042 1.3039136 1.3404346 1.4149213 1.4775125 1.4921638 1.6311305 1.6830413 1.7876615 1.8181372 1.8592479 1.8797800 1.9169964 1.9223188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.00000 267 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4921262 -3.4909567 -3.4853872 -3.4842384 -3.4772777 -3.4770198 -3.1592427 -3.1591908 -3.1589170 -3.1588917 -3.1578911 -3.1578614 -3.1577341 -3.1577267 -3.1569287 -3.1568943 -0.6017749 -0.5883610 0.0083891 0.0109975 0.0977548 0.1282242 0.1459396 0.1472082 0.2779489 0.2800524 0.3032431 0.3052873 0.3521655 0.3614906 0.4181805 0.4269016 0.4640169 0.4654492 0.7864521 0.8149982 0.8507546 0.8940003 1.0065758 1.0325595 1.1899487 1.2109561 1.2430138 1.3139994 1.4630601 1.4668309 1.5445854 1.6006964 1.6105203 1.6843521 1.7001283 1.7208141 1.7872949 1.8026114 1.9347408 1.9475471 1.9948169 1.9960599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8005.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.08333 268 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4921251 -3.4909564 -3.4853872 -3.4842386 -3.4772781 -3.4770194 -3.1592427 -3.1591880 -3.1589069 -3.1588887 -3.1578763 -3.1578603 -3.1577390 -3.1577312 -3.1569292 -3.1569097 -0.6014875 -0.5885119 0.0071502 0.0104027 0.0970303 0.1263978 0.1470370 0.1490280 0.2769881 0.2810299 0.3037751 0.3058264 0.3521769 0.3613430 0.4179948 0.4251127 0.4671041 0.4678321 0.7805652 0.8062443 0.8637712 0.9047739 1.0104870 1.0329771 1.1567493 1.1935587 1.2678631 1.3219513 1.4552076 1.4794044 1.5221352 1.5852394 1.6113696 1.6779210 1.7164269 1.7369966 1.7724823 1.8122275 1.9294040 1.9517231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3083.402 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.16667 269 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4921253 -3.4909564 -3.4853880 -3.4842390 -3.4772781 -3.4770194 -3.1592354 -3.1592103 -3.1589072 -3.1589026 -3.1578780 -3.1578693 -3.1577431 -3.1577345 -3.1569228 -3.1569172 -0.6006584 -0.5889675 0.0038293 0.0086837 0.0958929 0.1221775 0.1502313 0.1521343 0.2755744 0.2826153 0.3052720 0.3071593 0.3522133 0.3609719 0.4175099 0.4213548 0.4736165 0.4749090 0.7731594 0.7909043 0.8913500 0.9228047 1.0212765 1.0361174 1.1123455 1.1517071 1.2929191 1.3306438 1.4427901 1.4843528 1.5140005 1.5538816 1.5948591 1.6624110 1.7124181 1.7415306 1.8027331 1.8687242 1.9221814 1.9646262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5395.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3597.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.25000 270 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4921261 -3.4909563 -3.4853886 -3.4842390 -3.4772781 -3.4770196 -3.1592391 -3.1592131 -3.1589077 -3.1588985 -3.1578859 -3.1578664 -3.1577424 -3.1577371 -3.1569353 -3.1569081 -0.5993818 -0.5897339 -0.0006281 0.0062322 0.0958520 0.1174770 0.1521428 0.1560916 0.2744216 0.2843046 0.3073681 0.3087295 0.3522584 0.3605673 0.4159642 0.4186946 0.4802842 0.4847537 0.7720047 0.7817940 0.9171865 0.9292709 1.0290480 1.0521471 1.0820992 1.1102855 1.2963063 1.3217126 1.4267999 1.4820902 1.5177950 1.5320937 1.5681394 1.6652208 1.6869718 1.7376244 1.8880824 1.9217020 1.9440200 1.9598184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.33333 271 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4921267 -3.4909561 -3.4853891 -3.4842389 -3.4772782 -3.4770205 -3.1592429 -3.1592124 -3.1589121 -3.1589019 -3.1578981 -3.1578731 -3.1577408 -3.1577323 -3.1569237 -3.1569156 -0.5978072 -0.5907962 -0.0050038 0.0037173 0.0973381 0.1131779 0.1524284 0.1595431 0.2736575 0.2859083 0.3094018 0.3101453 0.3523011 0.3602652 0.4130776 0.4184103 0.4855956 0.4941826 0.7738271 0.7879431 0.9157064 0.9245868 1.0419192 1.0603054 1.0677937 1.1050417 1.2857790 1.2962892 1.4111680 1.4594422 1.4982716 1.5388754 1.5579625 1.6719382 1.7056387 1.7386592 1.9050920 1.9291183 1.9800534 1.9956959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.41667 272 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4921270 -3.4909562 -3.4853885 -3.4842383 -3.4772791 -3.4770212 -3.1592335 -3.1592109 -3.1588989 -3.1588961 -3.1578837 -3.1578818 -3.1577515 -3.1577412 -3.1569338 -3.1569287 -0.5961621 -0.5920663 -0.0081477 0.0018507 0.0997945 0.1095451 0.1520673 0.1616238 0.2732480 0.2871029 0.3105547 0.3113756 0.3523351 0.3601120 0.4109943 0.4186238 0.4887614 0.5008053 0.7801124 0.8026007 0.8947892 0.9101953 1.0482834 1.0504171 1.0875543 1.1247723 1.2630159 1.2809204 1.3986364 1.4217739 1.4888020 1.5231036 1.5911775 1.6638747 1.7371842 1.7723308 1.8603946 1.9210807 1.9452088 1.9903133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.50000 273 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4921266 -3.4909567 -3.4853886 -3.4842383 -3.4772791 -3.4770210 -3.1592337 -3.1592202 -3.1588986 -3.1588947 -3.1578891 -3.1578827 -3.1577433 -3.1577408 -3.1569351 -3.1569301 -0.5951501 -0.5929413 -0.0092849 0.0011625 0.1014303 0.1076340 0.1518388 0.1622984 0.2731218 0.2875499 0.3108657 0.3119101 0.3523416 0.3600752 0.4102548 0.4187500 0.4897835 0.5031626 0.7852313 0.8103754 0.8886239 0.8953904 1.0472588 1.0478957 1.1144570 1.1219155 1.2525089 1.2761370 1.3933627 1.4042458 1.4886980 1.5137665 1.6148571 1.6504156 1.7575840 1.7973227 1.8529782 1.8724726 1.9453937 1.9805534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.00000 274 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4915939 -3.4915939 -3.4847627 -3.4847627 -3.4771472 -3.4771472 -3.1592072 -3.1592072 -3.1589151 -3.1589151 -3.1578729 -3.1578729 -3.1577282 -3.1577282 -3.1568901 -3.1568901 -0.5942861 -0.5942861 0.0069921 0.0069921 0.1147431 0.1147431 0.1469270 0.1469270 0.2807249 0.2807249 0.3025986 0.3025986 0.3551591 0.3551591 0.4201779 0.4201779 0.4647208 0.4647208 0.7997182 0.7997182 0.8701013 0.8701013 1.0189153 1.0189153 1.2094946 1.2094946 1.2756709 1.2756709 1.5082146 1.5082146 1.5350927 1.5350927 1.6478373 1.6478373 1.7129024 1.7129024 1.7731262 1.7731262 1.9500533 1.9500533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5485.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4388.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.08333 275 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4915950 -3.4915950 -3.4847632 -3.4847632 -3.4771489 -3.4771489 -3.1592252 -3.1592252 -3.1589041 -3.1589041 -3.1578817 -3.1578817 -3.1577482 -3.1577482 -3.1569177 -3.1569177 -0.5942107 -0.5942107 0.0060966 0.0060966 0.1134200 0.1134200 0.1483843 0.1483843 0.2806234 0.2806234 0.3031864 0.3031864 0.3551188 0.3551188 0.4193098 0.4193098 0.4674394 0.4674394 0.7917406 0.7917406 0.8831377 0.8831377 1.0209435 1.0209435 1.1791249 1.1791249 1.2992591 1.2992591 1.4952489 1.4952489 1.5411457 1.5411457 1.6280966 1.6280966 1.7298506 1.7298506 1.7726074 1.7726074 1.9658216 1.9658216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.16667 276 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4915943 -3.4915943 -3.4847626 -3.4847626 -3.4771477 -3.4771477 -3.1592219 -3.1592219 -3.1588949 -3.1588949 -3.1578597 -3.1578597 -3.1577336 -3.1577336 -3.1569168 -3.1569168 -0.5940023 -0.5940023 0.0036376 0.0036376 0.1106654 0.1106654 0.1515072 0.1515072 0.2804381 0.2804381 0.3047572 0.3047572 0.3550484 0.3550484 0.4173921 0.4173921 0.4743419 0.4743419 0.7796365 0.7796365 0.9081456 0.9081456 1.0279644 1.0279644 1.1309958 1.1309958 1.3231935 1.3231935 1.4777556 1.4777556 1.5474570 1.5474570 1.5982520 1.5982520 1.7082448 1.7082448 1.8336963 1.8336963 1.9839771 1.9839771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.25000 277 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4915944 -3.4915944 -3.4847632 -3.4847632 -3.4771481 -3.4771481 -3.1592228 -3.1592228 -3.1588979 -3.1588979 -3.1578709 -3.1578709 -3.1577457 -3.1577457 -3.1569090 -3.1569090 -0.5937175 -0.5937175 0.0002506 0.0002506 0.1082053 0.1082053 0.1544006 0.1544006 0.2803644 0.2803644 0.3067659 0.3067659 0.3549673 0.3549673 0.4154399 0.4154399 0.4827356 0.4827356 0.7742515 0.7742515 0.9256380 0.9256380 1.0427138 1.0427138 1.0903225 1.0903225 1.3210866 1.3210866 1.4688713 1.4688713 1.5339512 1.5339512 1.5914651 1.5914651 1.6898698 1.6898698 1.9203116 1.9203116 1.9866231 1.9866231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.33333 278 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4915943 -3.4915943 -3.4847636 -3.4847636 -3.4771489 -3.4771489 -3.1592253 -3.1592253 -3.1589111 -3.1589111 -3.1578829 -3.1578829 -3.1577390 -3.1577390 -3.1569238 -3.1569238 -0.5934316 -0.5934316 -0.0031484 -0.0031484 0.1067199 0.1067199 0.1562485 0.1562485 0.2804500 0.2804500 0.3086621 0.3086621 0.3549175 0.3549175 0.4139719 0.4139719 0.4901045 0.4901045 0.7786658 0.7786658 0.9211698 0.9211698 1.0536100 1.0536100 1.0823556 1.0823556 1.2999620 1.2999620 1.4450782 1.4450782 1.5295563 1.5295563 1.5935676 1.5935676 1.7005236 1.7005236 1.9515034 1.9515034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5366.306 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.41667 279 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4915950 -3.4915950 -3.4847639 -3.4847639 -3.4771496 -3.4771496 -3.1592320 -3.1592320 -3.1589103 -3.1589103 -3.1578907 -3.1578907 -3.1577431 -3.1577431 -3.1569362 -3.1569362 -0.5932226 -0.5932226 -0.0056352 -0.0056352 0.1060817 0.1060817 0.1571030 0.1571030 0.2805935 0.2805935 0.3099913 0.3099913 0.3549006 0.3549006 0.4131094 0.4131094 0.4948657 0.4948657 0.7904829 0.7904829 0.9005853 0.9005853 1.0482410 1.0482410 1.1112512 1.1112512 1.2746273 1.2746273 1.4148840 1.4148840 1.5435641 1.5435641 1.5821300 1.5821300 1.7408579 1.7408579 1.8911125 1.8911125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8138.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.50000 280 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4915962 -3.4915962 -3.4847638 -3.4847638 -3.4771500 -3.4771500 -3.1592311 -3.1592311 -3.1589145 -3.1589145 -3.1578866 -3.1578866 -3.1577504 -3.1577504 -3.1569380 -3.1569380 -0.5931459 -0.5931459 -0.0065434 -0.0065434 0.1059245 0.1059245 0.1573284 0.1573284 0.2806584 0.2806584 0.3104677 0.3104677 0.3548964 0.3548964 0.4128207 0.4128207 0.4964652 0.4964652 0.7983284 0.7983284 0.8881241 0.8881241 1.0467339 1.0467339 1.1275550 1.1275550 1.2613966 1.2613966 1.4025526 1.4025526 1.5572953 1.5572953 1.5689447 1.5689447 1.7752023 1.7752023 1.8503087 1.8503087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7699.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3422.015 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.00000 281 MATRIX SIZE 536 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4931023 -3.4894702 -3.4868357 -3.4832620 -3.4775524 -3.4767478 -3.1592409 -3.1591415 -3.1588821 -3.1588516 -3.1578682 -3.1578297 -3.1577310 -3.1577258 -3.1568811 -3.1568690 -0.6207654 -0.5800932 0.0247022 0.0377908 0.0578744 0.1422946 0.1428208 0.1445211 0.2599532 0.2781855 0.3113000 0.3148720 0.3613345 0.3714984 0.4428510 0.4510749 0.4561393 0.4632058 0.7572828 0.8145543 0.8406800 0.9512641 1.0441199 1.0753816 1.1180451 1.1289080 1.1360528 1.3523887 1.4807350 1.4990836 1.5328365 1.5376427 1.6304946 1.6408646 1.6669313 1.7423591 1.7657925 1.9109206 1.9707810 1.9989738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.08333 282 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4931021 -3.4894703 -3.4868363 -3.4832627 -3.4775536 -3.4767507 -3.1592380 -3.1591515 -3.1588887 -3.1588517 -3.1578707 -3.1578632 -3.1577294 -3.1577181 -3.1569183 -3.1569024 -0.6200963 -0.5807598 0.0233715 0.0392292 0.0558923 0.1408553 0.1439639 0.1454538 0.2592576 0.2796760 0.3117075 0.3152327 0.3613301 0.3714819 0.4413420 0.4444742 0.4607363 0.4672347 0.7620424 0.8215033 0.8339167 0.9518798 1.0489968 1.0750815 1.0856838 1.1366467 1.1575413 1.3436391 1.4462899 1.4465693 1.5804161 1.5838713 1.6002525 1.6544821 1.6875404 1.7405260 1.7869561 1.8684206 1.9303867 1.9781095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.16667 283 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4931028 -3.4894701 -3.4868368 -3.4832640 -3.4775526 -3.4767521 -3.1592256 -3.1591607 -3.1589040 -3.1588778 -3.1578700 -3.1578641 -3.1577377 -3.1577296 -3.1569211 -3.1569108 -0.6181368 -0.5827140 0.0195002 0.0434641 0.0516820 0.1351913 0.1427960 0.1526228 0.2576536 0.2836947 0.3128913 0.3160740 0.3613221 0.3714741 0.4346941 0.4389855 0.4652642 0.4769174 0.7751584 0.8187619 0.8413030 0.9506007 1.0318824 1.0740835 1.0829079 1.1379690 1.1785913 1.3064004 1.3827136 1.4363277 1.5689973 1.6168445 1.6411567 1.6589024 1.7018359 1.7820754 1.8068686 1.8292000 1.8769236 1.9703839 1.9811633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.25000 284 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4931014 -3.4894707 -3.4868362 -3.4832640 -3.4775533 -3.4767496 -3.1592295 -3.1591591 -3.1588995 -3.1588814 -3.1578640 -3.1578587 -3.1577309 -3.1577232 -3.1569122 -3.1569020 -0.6150335 -0.5858118 0.0139212 0.0478025 0.0502277 0.1264838 0.1412081 0.1605153 0.2559285 0.2893678 0.3145883 0.3167425 0.3613175 0.3714722 0.4248660 0.4376955 0.4683079 0.4893500 0.7878413 0.8095062 0.8711086 0.9382411 1.0092613 1.0719182 1.0960913 1.1386878 1.1872153 1.2621988 1.3237806 1.4652280 1.5542081 1.6008136 1.6405358 1.6807794 1.6958752 1.7912251 1.8385857 1.8663548 1.8989835 1.9188469 1.9868942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.33333 285 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4931016 -3.4894709 -3.4868368 -3.4832648 -3.4775530 -3.4767515 -3.1592328 -3.1591586 -3.1588982 -3.1588881 -3.1578841 -3.1578538 -3.1577416 -3.1577357 -3.1569269 -3.1569074 -0.6110488 -0.5897936 0.0083184 0.0451422 0.0589508 0.1158162 0.1396979 0.1667764 0.2545423 0.2957559 0.3163381 0.3164780 0.3613073 0.3714717 0.4165122 0.4376861 0.4701689 0.5020428 0.7811239 0.8249758 0.9065182 0.9154015 1.0055774 1.0673796 1.0948867 1.1369062 1.1616523 1.2690062 1.2752252 1.5050196 1.5400745 1.5873701 1.6022765 1.6583825 1.6953239 1.7777453 1.8693643 1.9163301 1.9568733 1.9608172 1.9943569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2999.314 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.41667 286 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4931014 -3.4894717 -3.4868360 -3.4832647 -3.4775538 -3.4767514 -3.1592353 -3.1591588 -3.1588907 -3.1588733 -3.1578768 -3.1578523 -3.1577452 -3.1577413 -3.1569293 -3.1569109 -0.6066776 -0.5941639 0.0043198 0.0436331 0.0682675 0.1050809 0.1386446 0.1705628 0.2536784 0.3015784 0.3149847 0.3176895 0.3613004 0.3714929 0.4109292 0.4383073 0.4711793 0.5118725 0.7743739 0.8367748 0.9032798 0.9400662 1.0087102 1.0591938 1.0866992 1.1236082 1.1322412 1.2439162 1.3122177 1.4758304 1.5759065 1.5804481 1.5893875 1.6419257 1.6789363 1.7232819 1.9238360 1.9644519 1.9881907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.50000 287 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4931024 -3.4894727 -3.4868366 -3.4832662 -3.4775547 -3.4767509 -3.1592525 -3.1591825 -3.1588917 -3.1588875 -3.1578803 -3.1578603 -3.1577457 -3.1577424 -3.1569340 -3.1569025 -0.6038983 -0.5969431 0.0028876 0.0431417 0.0734706 0.0993548 0.1382678 0.1718006 0.2533875 0.3044485 0.3136637 0.3182015 0.3612839 0.3714852 0.4089582 0.4386485 0.4714826 0.5156307 0.7724086 0.8374362 0.9040839 0.9560353 1.0098642 1.0531035 1.0841997 1.1060561 1.1293527 1.2335782 1.3426441 1.4430602 1.5785676 1.5828867 1.6241902 1.6335582 1.6714267 1.6796235 1.9581684 1.9840441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.00000 288 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4931178 -3.4902901 -3.4860418 -3.4832642 -3.4774615 -3.4768351 -3.1592298 -3.1591776 -3.1588939 -3.1588787 -3.1578581 -3.1578460 -3.1577291 -3.1577254 -3.1568804 -3.1568755 -0.6124116 -0.5802180 0.0139128 0.0233712 0.0744105 0.1418864 0.1448962 0.1482209 0.2662729 0.2737897 0.3015889 0.3072200 0.3577349 0.3718948 0.4298104 0.4383665 0.4576539 0.4614000 0.7546310 0.8103246 0.8220880 0.9187786 1.0585322 1.1169116 1.1334725 1.1596883 1.1824882 1.3616073 1.4474975 1.4896588 1.5443705 1.5492078 1.6322833 1.6819947 1.7405699 1.7514036 1.8352871 1.8607730 1.8856502 1.9484518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.08333 289 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4931177 -3.4902902 -3.4860424 -3.4832646 -3.4774623 -3.4768387 -3.1592320 -3.1591687 -3.1588938 -3.1588833 -3.1579012 -3.1578619 -3.1577432 -3.1577332 -3.1569189 -3.1568976 -0.6118599 -0.5807240 0.0131313 0.0245712 0.0717880 0.1417499 0.1451750 0.1484500 0.2649392 0.2757405 0.3021315 0.3076982 0.3577268 0.3718474 0.4292183 0.4340474 0.4606709 0.4643276 0.7587372 0.8137054 0.8183668 0.9270827 1.0626763 1.0926721 1.1328480 1.1554051 1.1998885 1.3476664 1.4192041 1.4738964 1.5452822 1.6041365 1.6167115 1.7012520 1.7368684 1.7531090 1.8166087 1.8614648 1.8857054 1.9370158 1.9999276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7917.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.16667 290 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4931178 -3.4902888 -3.4860421 -3.4832644 -3.4774615 -3.4768392 -3.1592242 -3.1591595 -3.1588940 -3.1588730 -3.1578931 -3.1578802 -3.1577347 -3.1577326 -3.1569196 -3.1569035 -0.6102474 -0.5822098 0.0108692 0.0279073 0.0662933 0.1349757 0.1475319 0.1522162 0.2626498 0.2799390 0.3036423 0.3088849 0.3577215 0.3717434 0.4249673 0.4285888 0.4653528 0.4726351 0.7705584 0.7985624 0.8400368 0.9407661 1.0501758 1.0741201 1.1296909 1.1535047 1.2145008 1.2993374 1.3943388 1.4471750 1.5798569 1.5985754 1.6556433 1.6882455 1.7340121 1.7698298 1.8058430 1.8700911 1.9078012 1.9206102 1.9654927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7699.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3422.015 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.25000 291 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4931174 -3.4902895 -3.4860403 -3.4832641 -3.4774623 -3.4768370 -3.1592237 -3.1591613 -3.1588752 -3.1588494 -3.1578790 -3.1578612 -3.1577386 -3.1577239 -3.1569076 -3.1568863 -0.6077039 -0.5845812 0.0074866 0.0324575 0.0619642 0.1253722 0.1459542 0.1594154 0.2606164 0.2850432 0.3057543 0.3101328 0.3577118 0.3716163 0.4162162 0.4275502 0.4691253 0.4840720 0.7767716 0.7995222 0.8719933 0.9384863 1.0203471 1.0865879 1.1227058 1.1484841 1.2198664 1.2477442 1.3459501 1.4790492 1.5626167 1.5974616 1.6381162 1.6888182 1.7361214 1.7831187 1.8504639 1.8895088 1.9087492 1.9327107 1.9632731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7656.519 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3402.897 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.33333 292 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4931175 -3.4902894 -3.4860412 -3.4832637 -3.4774615 -3.4768385 -3.1592215 -3.1591630 -3.1588737 -3.1588568 -3.1578859 -3.1578743 -3.1577325 -3.1577306 -3.1569181 -3.1568988 -0.6044561 -0.5876577 0.0038246 0.0363575 0.0617525 0.1142038 0.1442383 0.1648955 0.2591501 0.2902703 0.3078786 0.3107725 0.3576914 0.3715195 0.4087463 0.4272062 0.4716472 0.4958481 0.7715223 0.8244549 0.9084157 0.9125885 1.0139328 1.0882413 1.1086793 1.1365499 1.2042417 1.2413955 1.3083960 1.4956760 1.5576925 1.5728137 1.6125277 1.6873198 1.7426397 1.8011779 1.8627396 1.8812519 1.9335873 1.9818259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5161.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3441.203 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.41667 293 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4931181 -3.4902895 -3.4860415 -3.4832641 -3.4774625 -3.4768389 -3.1592238 -3.1591631 -3.1588729 -3.1588635 -3.1578892 -3.1578708 -3.1577517 -3.1577353 -3.1569229 -3.1569064 -0.6009105 -0.5910791 0.0010172 0.0381218 0.0659094 0.1036119 0.1429876 0.1680973 0.2582910 0.2945166 0.3094704 0.3106017 0.3576738 0.3714581 0.4037916 0.4272847 0.4730494 0.5047471 0.7722665 0.8441979 0.8915980 0.9396288 1.0136154 1.0726748 1.0980604 1.1212108 1.1807130 1.2740791 1.2892665 1.4492517 1.5628331 1.5888497 1.6140476 1.6874878 1.7297232 1.7615934 1.8865501 1.9176807 1.9458895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5075.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3383.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.50000 294 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4931163 -3.4902900 -3.4860415 -3.4832640 -3.4774631 -3.4768377 -3.1592140 -3.1591564 -3.1588669 -3.1588662 -3.1578881 -3.1578515 -3.1577448 -3.1577247 -3.1569225 -3.1568886 -0.5986462 -0.5932978 -0.0000271 0.0384757 0.0691562 0.0984359 0.1425382 0.1691282 0.2580111 0.2962579 0.3100631 0.3103227 0.3576689 0.3714475 0.4020545 0.4273809 0.4735064 0.5080703 0.7747713 0.8439909 0.8942211 0.9481261 1.0184227 1.0575186 1.1000504 1.1093134 1.1732393 1.2817065 1.2988424 1.4194363 1.5708560 1.5726985 1.6589715 1.6804537 1.7210592 1.7261219 1.8970269 1.9503044 1.9647516 1.9881979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7742.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3441.203 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.00000 295 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4929792 -3.4910456 -3.4853101 -3.4834121 -3.4773616 -3.4769323 -3.1592197 -3.1591904 -3.1588983 -3.1588773 -3.1578796 -3.1578470 -3.1577297 -3.1577256 -3.1568887 -3.1568747 -0.6040568 -0.5817069 0.0050528 0.0109229 0.0920733 0.1408533 0.1464806 0.1491011 0.2725201 0.2731746 0.2943793 0.3000090 0.3551322 0.3709192 0.4169948 0.4267551 0.4593423 0.4608173 0.7547547 0.8018540 0.8137743 0.8887708 1.0693089 1.1120807 1.1763505 1.2171441 1.2178676 1.3768618 1.4157537 1.4765509 1.5485469 1.5736332 1.6389683 1.7159506 1.7515819 1.7852253 1.8033084 1.8298505 1.9011887 1.9274447 1.9554759 1.9866392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7917.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3518.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.08333 296 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4929794 -3.4910442 -3.4853101 -3.4834124 -3.4773617 -3.4769345 -3.1592194 -3.1591877 -3.1588973 -3.1588793 -3.1578942 -3.1578729 -3.1577341 -3.1577272 -3.1569182 -3.1569040 -0.6036472 -0.5820309 0.0046256 0.0118029 0.0890745 0.1393020 0.1465083 0.1508936 0.2700341 0.2759404 0.2950394 0.3006668 0.3551163 0.3707793 0.4165889 0.4238012 0.4619521 0.4633990 0.7563004 0.7939648 0.8234221 0.9006318 1.0714099 1.1000069 1.1608580 1.1970469 1.2459961 1.3538610 1.4150218 1.4935769 1.5153522 1.6158883 1.6217637 1.7262856 1.7581639 1.7762043 1.7864347 1.8235351 1.9111299 1.9451926 1.9510149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.16667 297 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4929807 -3.4910438 -3.4853112 -3.4834119 -3.4773614 -3.4769362 -3.1592195 -3.1591860 -3.1588945 -3.1588664 -3.1578951 -3.1578864 -3.1577423 -3.1577305 -3.1569217 -3.1569050 -0.6024547 -0.5829899 0.0034256 0.0141916 0.0827933 0.1319486 0.1506017 0.1529789 0.2676407 0.2792085 0.2969035 0.3023517 0.3550798 0.3704411 0.4147607 0.4182399 0.4668783 0.4708723 0.7628613 0.7812187 0.8486157 0.9240742 1.0611210 1.0798784 1.1477922 1.1734250 1.2570737 1.3180783 1.4138971 1.4635196 1.5557956 1.5937915 1.6351537 1.7153904 1.7371006 1.7897825 1.8055052 1.8315066 1.9339082 1.9364497 1.9825897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3557.845 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.25000 298 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4929807 -3.4910443 -3.4853114 -3.4834127 -3.4773619 -3.4769346 -3.1592279 -3.1591891 -3.1588947 -3.1588842 -3.1578954 -3.1578875 -3.1577441 -3.1577415 -3.1569174 -3.1568956 -0.6005873 -0.5845378 0.0016408 0.0174427 0.0773229 0.1223105 0.1502417 0.1583359 0.2657803 0.2825774 0.2995137 0.3043545 0.3550109 0.3700309 0.4091111 0.4159534 0.4715253 0.4809595 0.7660804 0.7860931 0.8827717 0.9379102 1.0236364 1.0877282 1.1364502 1.1446371 1.2512699 1.2865999 1.3821777 1.4857330 1.5610703 1.5745219 1.6112248 1.7184014 1.7508587 1.7938325 1.8071190 1.8933651 1.9157265 1.9573818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7829.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3479.796 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.466 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.33333 299 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4929805 -3.4910436 -3.4853107 -3.4834126 -3.4773612 -3.4769358 -3.1592227 -3.1591846 -3.1588886 -3.1588831 -3.1578970 -3.1578905 -3.1577445 -3.1577248 -3.1569103 -3.1569075 -0.5982266 -0.5865788 -0.0003427 0.0206177 0.0750012 0.1120059 0.1487671 0.1625250 0.2645214 0.2856888 0.3021975 0.3060073 0.3549306 0.3696922 0.4033626 0.4151109 0.4748460 0.4908949 0.7674832 0.8110589 0.9125375 0.9246081 1.0104053 1.0868052 1.1078716 1.1439546 1.2380965 1.2604941 1.3597696 1.4780069 1.5453284 1.5848995 1.5892029 1.7385249 1.7730194 1.7977376 1.8240680 1.8584286 1.9429570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5133.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3422.015 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.41667 300 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4929793 -3.4910430 -3.4853108 -3.4834125 -3.4773628 -3.4769355 -3.1592118 -3.1591689 -3.1588889 -3.1588740 -3.1578934 -3.1578729 -3.1577439 -3.1577336 -3.1569259 -3.1569080 -0.5956773 -0.5888936 -0.0019255 0.0228015 0.0760683 0.1028530 0.1474878 0.1648714 0.2638167 0.2879452 0.3042959 0.3069106 0.3548611 0.3694857 0.3994762 0.4147129 0.4767260 0.4979795 0.7770221 0.8389229 0.8874540 0.9351073 1.0154335 1.0730784 1.0997525 1.1398622 1.2218317 1.2555457 1.3513182 1.4346624 1.5438630 1.5632415 1.6363917 1.7326034 1.7850847 1.8053827 1.8241617 1.8681334 1.9286163 1.9960887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5133.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3422.015 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.50000 301 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4929797 -3.4910433 -3.4853109 -3.4834116 -3.4773627 -3.4769362 -3.1592125 -3.1591692 -3.1588784 -3.1588706 -3.1578952 -3.1578691 -3.1577537 -3.1577390 -3.1569261 -3.1569166 -0.5940535 -0.5904321 -0.0025313 0.0235498 0.0775926 0.0985883 0.1469969 0.1656043 0.2635922 0.2887773 0.3051346 0.3071265 0.3548292 0.3694387 0.3981073 0.4146047 0.4773199 0.5005089 0.7850010 0.8462884 0.8830957 0.9264297 1.0316205 1.0607455 1.0980627 1.1334446 1.2180164 1.2579853 1.3503241 1.4129074 1.5473873 1.5511777 1.6724089 1.7151116 1.7861253 1.7938765 1.8240669 1.9092540 1.9307051 1.9484927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3479.796 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.00000 302 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4926936 -3.4917096 -3.4846647 -3.4837021 -3.4772547 -3.4770382 -3.1592228 -3.1592108 -3.1588917 -3.1588808 -3.1578728 -3.1578695 -3.1577326 -3.1577260 -3.1568927 -3.1568890 -0.5963315 -0.5848705 -0.0004459 0.0022987 0.1094210 0.1357165 0.1475376 0.1485252 0.2754187 0.2768253 0.2904459 0.2940621 0.3554953 0.3666538 0.4099545 0.4171179 0.4603580 0.4607525 0.7594120 0.7836461 0.8240915 0.8624250 1.0817577 1.1047124 1.2066433 1.2321836 1.2739489 1.3495399 1.4466556 1.4865005 1.5380907 1.5820831 1.6597505 1.7106278 1.7231064 1.7304137 1.7838895 1.8494777 1.9217927 1.9228255 1.9535701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7917.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.08333 303 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4926920 -3.4917109 -3.4846639 -3.4837025 -3.4772560 -3.4770379 -3.1592225 -3.1592002 -3.1588942 -3.1588932 -3.1579019 -3.1578779 -3.1577319 -3.1577228 -3.1569218 -3.1569071 -0.5960871 -0.5850021 -0.0005532 0.0028556 0.1060825 0.1325076 0.1484491 0.1511857 0.2741438 0.2778106 0.2912846 0.2949511 0.3554703 0.3664942 0.4093616 0.4151888 0.4628602 0.4632834 0.7578796 0.7771028 0.8355791 0.8754148 1.0824203 1.1001045 1.1791805 1.2118396 1.2946801 1.3509839 1.4445526 1.4996876 1.5130200 1.6013152 1.6431631 1.7046840 1.7173752 1.7261278 1.7939560 1.8676615 1.9068728 1.9427428 1.9796877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2982.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.16667 304 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4926920 -3.4917092 -3.4846643 -3.4837017 -3.4772549 -3.4770385 -3.1592128 -3.1591916 -3.1588920 -3.1588864 -3.1578932 -3.1578735 -3.1577347 -3.1577228 -3.1569297 -3.1569079 -0.5953812 -0.5853991 -0.0008438 0.0043463 0.0991005 0.1248695 0.1522523 0.1538923 0.2724669 0.2789837 0.2935857 0.2971792 0.3553984 0.3660946 0.4076806 0.4109800 0.4683808 0.4701389 0.7586056 0.7680642 0.8634092 0.9032962 1.0743808 1.0870127 1.1474621 1.1684206 1.3075230 1.3468770 1.4415428 1.4802257 1.5358922 1.6076284 1.6170367 1.6818585 1.6974869 1.7275414 1.8513329 1.8949338 1.9119756 1.9628197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3032.764 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.25000 305 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4926936 -3.4917093 -3.4846656 -3.4837012 -3.4772547 -3.4770389 -3.1592105 -3.1591905 -3.1588931 -3.1588885 -3.1579027 -3.1578946 -3.1577481 -3.1577445 -3.1568985 -3.1568972 -0.5942939 -0.5860643 -0.0012993 0.0063583 0.0924451 0.1159316 0.1534863 0.1572313 0.2711459 0.2800812 0.2966634 0.2999066 0.3552670 0.3656042 0.4044905 0.4075278 0.4742264 0.4787894 0.7617588 0.7731422 0.8977792 0.9292973 1.0364212 1.0807861 1.1265556 1.1390127 1.2955754 1.3223521 1.4287982 1.4840171 1.5490095 1.5916799 1.5933559 1.6788307 1.7036551 1.7350511 1.8835291 1.9340494 1.9522090 1.9778712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2999.314 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.33333 306 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4926934 -3.4917086 -3.4846662 -3.4837013 -3.4772555 -3.4770400 -3.1592141 -3.1591900 -3.1588940 -3.1588832 -3.1579098 -3.1578863 -3.1577459 -3.1577321 -3.1569120 -3.1569073 -0.5929519 -0.5869837 -0.0018606 0.0083568 0.0881632 0.1073817 0.1529241 0.1597473 0.2702820 0.2811024 0.2996860 0.3023914 0.3551100 0.3651889 0.4006103 0.4056950 0.4786887 0.4866586 0.7704277 0.7942695 0.9201665 0.9331764 1.0144439 1.0625794 1.1148289 1.1381368 1.2654400 1.2907039 1.4193223 1.4678399 1.5482273 1.5705014 1.5997502 1.6828423 1.7380647 1.7570420 1.8835216 1.9181529 1.9856680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5161.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2949.603 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.41667 307 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4926923 -3.4917090 -3.4846656 -3.4837015 -3.4772565 -3.4770394 -3.1592058 -3.1591880 -3.1588939 -3.1588899 -3.1578983 -3.1578930 -3.1577404 -3.1577320 -3.1569268 -3.1569095 -0.5915449 -0.5880806 -0.0023501 0.0098014 0.0867563 0.1005689 0.1520712 0.1609849 0.2698164 0.2818482 0.3019023 0.3040895 0.3549711 0.3649368 0.3978526 0.4046399 0.4812905 0.4918656 0.7881922 0.8227637 0.8944018 0.9233193 1.0264163 1.0608860 1.1110558 1.1410919 1.2374496 1.2614201 1.4155977 1.4400327 1.5423336 1.5574460 1.6262247 1.6761741 1.7704882 1.8139474 1.8666639 1.8922147 1.9590703 1.9690293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.50000 308 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4926928 -3.4917086 -3.4846657 -3.4837025 -3.4772571 -3.4770403 -3.1592046 -3.1591952 -3.1588911 -3.1588904 -3.1579064 -3.1578942 -3.1577573 -3.1577362 -3.1569285 -3.1569234 -0.5906692 -0.5888433 -0.0025479 0.0103227 0.0868841 0.0976334 0.1516936 0.1613314 0.2696724 0.2821212 0.3027206 0.3046819 0.3549137 0.3648466 0.3968686 0.4042785 0.4821186 0.4936402 0.8015633 0.8396211 0.8783608 0.9046859 1.0442841 1.0610244 1.1080506 1.1409626 1.2376535 1.2384296 1.4154995 1.4276197 1.5393245 1.5530646 1.6436318 1.6665731 1.8084363 1.8231677 1.8660258 1.8798753 1.9308335 1.9518628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.00000 309 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4922659 -3.4922659 -3.4841239 -3.4841239 -3.4771467 -3.4771467 -3.1592145 -3.1592145 -3.1588886 -3.1588886 -3.1578867 -3.1578867 -3.1577386 -3.1577386 -3.1568921 -3.1568921 -0.5898015 -0.5898015 -0.0015394 -0.0015394 0.1246793 0.1246793 0.1481183 0.1481183 0.2776613 0.2776613 0.2903964 0.2903964 0.3600413 0.3600413 0.4107544 0.4107544 0.4607367 0.4607367 0.7691463 0.7691463 0.8405978 0.8405978 1.0942206 1.0942206 1.2275617 1.2275617 1.3138599 1.3138599 1.4882543 1.4882543 1.5489836 1.5489836 1.6882494 1.6882494 1.7039560 1.7039560 1.8104758 1.8104758 1.9284166 1.9284166 1.9969200 1.9969200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.08333 310 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4922648 -3.4922648 -3.4841228 -3.4841228 -3.4771465 -3.4771465 -3.1592036 -3.1592036 -3.1588853 -3.1588853 -3.1578855 -3.1578855 -3.1577247 -3.1577247 -3.1569057 -3.1569057 -0.5897399 -0.5897399 -0.0013158 -0.0013158 0.1211217 0.1211217 0.1501570 0.1501570 0.2773219 0.2773219 0.2914205 0.2914205 0.3599698 0.3599698 0.4096241 0.4096241 0.4632462 0.4632462 0.7648089 0.7648089 0.8533067 0.8533067 1.0931536 1.0931536 1.1989816 1.1989816 1.3321858 1.3321858 1.4800485 1.4800485 1.5552300 1.5552300 1.6720570 1.6720570 1.7000695 1.7000695 1.8279049 1.8279049 1.9487913 1.9487913 1.9982464 1.9982464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.16667 311 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4922648 -3.4922648 -3.4841228 -3.4841228 -3.4771460 -3.4771460 -3.1592012 -3.1592012 -3.1588871 -3.1588871 -3.1578802 -3.1578802 -3.1577372 -3.1577372 -3.1569068 -3.1569068 -0.5895721 -0.5895721 -0.0007197 -0.0007197 0.1136115 0.1136115 0.1535166 0.1535166 0.2766718 0.2766718 0.2939656 0.2939656 0.3597615 0.3597615 0.4069119 0.4069119 0.4694463 0.4694463 0.7602718 0.7602718 0.8822206 0.8822206 1.0855950 1.0855950 1.1539068 1.1539068 1.3442216 1.3442216 1.4697364 1.4697364 1.5681294 1.5681294 1.6399899 1.6399899 1.6918629 1.6918629 1.8811612 1.8811612 1.9700494 1.9700494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.25000 312 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4922645 -3.4922645 -3.4841239 -3.4841239 -3.4771465 -3.4771465 -3.1592036 -3.1592036 -3.1588986 -3.1588986 -3.1578892 -3.1578892 -3.1577490 -3.1577490 -3.1569023 -3.1569023 -0.5893425 -0.5893425 0.0000660 0.0000660 0.1057567 0.1057567 0.1557343 0.1557343 0.2761773 0.2761773 0.2971027 0.2971027 0.3594724 0.3594724 0.4037892 0.4037892 0.4766703 0.4766703 0.7643940 0.7643940 0.9142842 0.9142842 1.0588423 1.0588423 1.1302570 1.1302570 1.3250854 1.3250854 1.4668306 1.4668306 1.5723169 1.5723169 1.6198569 1.6198569 1.6977713 1.6977713 1.9498185 1.9498185 1.9762804 1.9762804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.33333 313 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4922640 -3.4922640 -3.4841237 -3.4841237 -3.4771474 -3.4771474 -3.1591962 -3.1591962 -3.1588924 -3.1588924 -3.1578901 -3.1578901 -3.1577442 -3.1577442 -3.1569140 -3.1569140 -0.5891126 -0.5891126 0.0008094 0.0008094 0.0993517 0.0993517 0.1565757 0.1565757 0.2759447 0.2759447 0.3000418 0.3000418 0.3591930 0.3591930 0.4010682 0.4010682 0.4826607 0.4826607 0.7798380 0.7798380 0.9292883 0.9292883 1.0344229 1.0344229 1.1264390 1.1264390 1.2889501 1.2889501 1.4585043 1.4585043 1.5675207 1.5675207 1.6140053 1.6140053 1.7307889 1.7307889 1.9533880 1.9533880 1.9862016 1.9862016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.41667 314 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4922654 -3.4922654 -3.4841239 -3.4841239 -3.4771485 -3.4771485 -3.1592056 -3.1592056 -3.1588970 -3.1588970 -3.1579092 -3.1579092 -3.1577517 -3.1577517 -3.1569256 -3.1569256 -0.5889443 -0.5889443 0.0013204 0.0013204 0.0952682 0.0952682 0.1566364 0.1566364 0.2758727 0.2758727 0.3021206 0.3021206 0.3589885 0.3589885 0.3992228 0.3992228 0.4863413 0.4863413 0.8042444 0.8042444 0.9078866 0.9078866 1.0436820 1.0436820 1.1269295 1.1269295 1.2536349 1.2536349 1.4463174 1.4463174 1.5704091 1.5704091 1.6054195 1.6054195 1.7843181 1.7843181 1.9104702 1.9104702 1.9746839 1.9746839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.50000 315 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4922653 -3.4922653 -3.4841249 -3.4841249 -3.4771482 -3.4771482 -3.1592110 -3.1592110 -3.1589084 -3.1589084 -3.1579228 -3.1579228 -3.1577411 -3.1577411 -3.1569291 -3.1569291 -0.5888825 -0.5888825 0.0014997 0.0014997 0.0938775 0.0938775 0.1565702 0.1565702 0.2758595 0.2758595 0.3028734 0.3028734 0.3589134 0.3589134 0.3985738 0.3985738 0.4875537 0.4875537 0.8215933 0.8215933 0.8874211 0.8874211 1.0547545 1.0547545 1.1271618 1.1271618 1.2377328 1.2377328 1.4409205 1.4409205 1.5742885 1.5742885 1.5998917 1.5998917 1.8350448 1.8350448 1.8609446 1.8609446 1.9732251 1.9732251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7699.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3422.015 Mflops Seclr4(Backtransform (CPU)) : 0.010 416.579 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.00000 316 MATRIX SIZE 536 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4932765 -3.4910759 -3.4852837 -3.4831250 -3.4773908 -3.4769028 -3.1592198 -3.1591719 -3.1589056 -3.1588746 -3.1578881 -3.1578609 -3.1577242 -3.1577145 -3.1568852 -3.1568716 -0.6048615 -0.5793745 0.0039292 0.0113378 0.0900656 0.1418759 0.1468921 0.1529748 0.2702796 0.2706051 0.2909596 0.2982139 0.3563285 0.3733860 0.4198423 0.4269769 0.4565396 0.4589319 0.7435538 0.7971612 0.8003763 0.8869525 1.1170851 1.1584248 1.1607026 1.1889474 1.2078346 1.3593703 1.4586008 1.5093484 1.5216736 1.5282164 1.6766751 1.7253116 1.7623793 1.7729323 1.8229962 1.8519534 1.8871389 1.9745255 1.9900354 1.9959070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5133.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3422.015 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.08333 317 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932774 -3.4910744 -3.4852830 -3.4831249 -3.4773901 -3.4769041 -3.1592252 -3.1591723 -3.1589031 -3.1588370 -3.1578983 -3.1578592 -3.1577240 -3.1577203 -3.1569137 -3.1568781 -0.6044105 -0.5797629 0.0037895 0.0128972 0.0859654 0.1441730 0.1451469 0.1524899 0.2672862 0.2740422 0.2916551 0.2989069 0.3562998 0.3733811 0.4192783 0.4234088 0.4588695 0.4616421 0.7490577 0.7896403 0.8074174 0.8990929 1.1092383 1.1334579 1.1563734 1.2076158 1.2101575 1.3437178 1.4351684 1.4625048 1.5566793 1.5888027 1.6569457 1.7411781 1.7488539 1.7637290 1.8106350 1.8492500 1.9069821 1.9673584 1.9831689 1.9915065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5278.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3016.008 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.16667 318 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932768 -3.4910756 -3.4852834 -3.4831255 -3.4773913 -3.4769067 -3.1592277 -3.1591683 -3.1588954 -3.1588420 -3.1579024 -3.1578938 -3.1577411 -3.1577338 -3.1569196 -3.1569048 -0.6030951 -0.5809059 0.0033611 0.0174719 0.0769317 0.1364897 0.1499752 0.1530827 0.2646216 0.2780445 0.2935091 0.3006795 0.3562046 0.3733551 0.4156233 0.4178655 0.4633635 0.4690669 0.7625052 0.7793351 0.8277716 0.9241041 1.0623875 1.1332656 1.1491037 1.2065579 1.2195502 1.2897183 1.4063715 1.4530039 1.5971413 1.6333562 1.6483316 1.7227326 1.7288330 1.7463983 1.8402298 1.8550533 1.9224940 1.9570227 1.9586024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2982.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.25000 319 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932763 -3.4910747 -3.4852837 -3.4831268 -3.4773924 -3.4769044 -3.1592268 -3.1591594 -3.1588893 -3.1588667 -3.1578970 -3.1578941 -3.1577414 -3.1577319 -3.1569119 -3.1568976 -0.6010273 -0.5827378 0.0026494 0.0247052 0.0674288 0.1251593 0.1485578 0.1590244 0.2625643 0.2823233 0.2959811 0.3028088 0.3560679 0.3733388 0.4072948 0.4161965 0.4674378 0.4792597 0.7628546 0.7967488 0.8593763 0.9407133 1.0183674 1.1331109 1.1384665 1.2041765 1.2150530 1.2312821 1.3620054 1.4928402 1.5715337 1.6229855 1.6903022 1.7005908 1.7094294 1.7804466 1.8286456 1.9136705 1.9162040 1.9358904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5104.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3402.897 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.33333 320 MATRIX SIZE 535 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932763 -3.4910736 -3.4852836 -3.4831267 -3.4773904 -3.4769061 -3.1592103 -3.1591576 -3.1588872 -3.1588685 -3.1578942 -3.1578850 -3.1577418 -3.1577230 -3.1569060 -3.1569055 -0.5983980 -0.5851307 0.0017706 0.0337923 0.0598197 0.1121227 0.1467279 0.1634858 0.2611775 0.2864049 0.2983737 0.3045581 0.3559124 0.3733271 0.4003359 0.4148016 0.4703326 0.4894089 0.7642108 0.8297600 0.8991484 0.9190963 1.0073291 1.1046555 1.1278458 1.1904696 1.2012373 1.2195142 1.3336523 1.4813580 1.5757227 1.6277143 1.6784243 1.6836683 1.7084737 1.8343562 1.8424666 1.8682355 1.9211441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.41667 321 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932773 -3.4910741 -3.4852842 -3.4831267 -3.4773916 -3.4769065 -3.1592145 -3.1591677 -3.1588913 -3.1588730 -3.1578997 -3.1578926 -3.1577465 -3.1577407 -3.1569284 -3.1569105 -0.5955375 -0.5878193 0.0010074 0.0427874 0.0550781 0.1003104 0.1454192 0.1659222 0.2603896 0.2894644 0.3001090 0.3055212 0.3557682 0.3733325 0.3957914 0.4139405 0.4720062 0.4966829 0.7743969 0.8618543 0.8844321 0.9419137 0.9995000 1.0668186 1.1154789 1.1651701 1.1991588 1.2409458 1.3199028 1.4313622 1.6117014 1.6465073 1.6677518 1.6692229 1.7029580 1.8030290 1.8495491 1.9132053 1.9323801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.50000 322 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4932775 -3.4910734 -3.4852843 -3.4831275 -3.4773921 -3.4769057 -3.1592157 -3.1591672 -3.1588874 -3.1588822 -3.1579002 -3.1578886 -3.1577409 -3.1577326 -3.1569296 -3.1568982 -0.5936998 -0.5895936 0.0007011 0.0471237 0.0534866 0.0949591 0.1449504 0.1666750 0.2601405 0.2906362 0.3007475 0.3057908 0.3557124 0.3733199 0.3942161 0.4136617 0.4725391 0.4992907 0.7829127 0.8580591 0.8880865 0.9681926 0.9877768 1.0416534 1.1168462 1.1529718 1.1984646 1.2553583 1.3160613 1.4069665 1.6298830 1.6367550 1.6643315 1.6945460 1.6989382 1.7644135 1.8559249 1.9367738 1.9573926 1.9768431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7528.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3345.973 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.00000 323 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932780 -3.4917707 -3.4846116 -3.4831377 -3.4773121 -3.4769783 -3.1592125 -3.1591846 -3.1588899 -3.1588461 -3.1578744 -3.1578667 -3.1577190 -3.1577133 -3.1568859 -3.1568713 -0.5974589 -0.5797619 -0.0042558 0.0006098 0.1063822 0.1424168 0.1483479 0.1543259 0.2706839 0.2747943 0.2831238 0.2902022 0.3556207 0.3736852 0.4077594 0.4160223 0.4571190 0.4582565 0.7373325 0.7748006 0.7980918 0.8584536 1.1439962 1.1771480 1.2005608 1.2381435 1.2437124 1.3703553 1.4345182 1.4899245 1.5334859 1.5413386 1.6895689 1.7347638 1.7597198 1.7793492 1.8326183 1.8326359 1.9370920 1.9412583 1.9633455 1.9673541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5161.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3441.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.135 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.08333 324 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4932783 -3.4917713 -3.4846119 -3.4831377 -3.4773128 -3.4769799 -3.1592157 -3.1591840 -3.1588924 -3.1588453 -3.1578956 -3.1578801 -3.1577323 -3.1577200 -3.1569137 -3.1568963 -0.5971281 -0.5800148 -0.0039620 0.0020746 0.1015282 0.1431908 0.1471651 0.1545781 0.2693075 0.2761891 0.2839732 0.2911340 0.3555426 0.3736333 0.4070836 0.4133360 0.4591865 0.4607163 0.7418442 0.7691242 0.8058143 0.8713835 1.1330341 1.1571030 1.2037382 1.2215559 1.2620095 1.3493773 1.4280571 1.4803566 1.5289598 1.5945780 1.6763740 1.7229027 1.7587675 1.7788605 1.8208218 1.8363106 1.9365217 1.9532102 1.9785812 1.9955343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8005.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.16667 325 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4932792 -3.4917715 -3.4846146 -3.4831376 -3.4773130 -3.4769822 -3.1592221 -3.1591879 -3.1588976 -3.1588557 -3.1579178 -3.1579010 -3.1577521 -3.1577330 -3.1569223 -3.1569017 -0.5961663 -0.5807630 -0.0031210 0.0063263 0.0912142 0.1351177 0.1512549 0.1549858 0.2672000 0.2785325 0.2862576 0.2935362 0.3553063 0.3735025 0.4050337 0.4074539 0.4636032 0.4673533 0.7518545 0.7649752 0.8277446 0.9003940 1.0820216 1.1519956 1.1888952 1.2120941 1.2607555 1.3057987 1.4251428 1.4646714 1.5638530 1.6383438 1.6553199 1.7137408 1.7438429 1.7756473 1.7994374 1.8827720 1.9290667 1.9479918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.25000 326 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4932788 -3.4917709 -3.4846143 -3.4831369 -3.4773135 -3.4769807 -3.1592142 -3.1591828 -3.1588821 -3.1588614 -3.1579225 -3.1579137 -3.1577511 -3.1577258 -3.1569123 -3.1568981 -0.5946631 -0.5819726 -0.0018859 0.0128969 0.0803924 0.1231169 0.1509923 0.1584556 0.2654973 0.2808896 0.2892682 0.2965386 0.3549543 0.3733412 0.3998485 0.4036293 0.4680014 0.4760433 0.7543016 0.7854929 0.8609566 0.9306632 1.0260086 1.1371835 1.1587657 1.2056504 1.2418211 1.2747958 1.3946443 1.4955003 1.5554722 1.6382552 1.6629601 1.7302714 1.7515072 1.7719326 1.7874862 1.9022619 1.9348393 1.9696155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5161.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3441.203 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.33333 327 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4932786 -3.4917701 -3.4846140 -3.4831371 -3.4773124 -3.4769818 -3.1592128 -3.1591756 -3.1588737 -3.1588617 -3.1579178 -3.1579092 -3.1577385 -3.1577340 -3.1569027 -3.1568996 -0.5927682 -0.5835741 -0.0005315 0.0207448 0.0716819 0.1098610 0.1492703 0.1613334 0.2643629 0.2829718 0.2921418 0.2993044 0.3545263 0.3731897 0.3943363 0.4013811 0.4712831 0.4841667 0.7637379 0.8187266 0.9008857 0.9324826 0.9954893 1.0963103 1.1320938 1.1949649 1.2301027 1.2568360 1.3771404 1.4703094 1.5780338 1.6431761 1.6555590 1.7308706 1.7620026 1.7767152 1.8221522 1.8723359 1.9356877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7742.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2949.603 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.41667 328 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4932796 -3.4917694 -3.4846137 -3.4831372 -3.4773137 -3.4769819 -3.1592059 -3.1591716 -3.1588701 -3.1588627 -3.1579074 -3.1579045 -3.1577580 -3.1577391 -3.1569207 -3.1569076 -0.5907246 -0.5854027 0.0005560 0.0277406 0.0666954 0.0983285 0.1479125 0.1627522 0.2637346 0.2844124 0.2941964 0.3011983 0.3541662 0.3730803 0.3907351 0.3998571 0.4732214 0.4896241 0.7828757 0.8563740 0.8920245 0.9423585 0.9896442 1.0630014 1.1080261 1.1754197 1.2340262 1.2481440 1.3700955 1.4316235 1.6018152 1.6348167 1.6756325 1.7292485 1.7556525 1.7825638 1.8341163 1.8873672 1.9263361 1.9804648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5133.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3422.015 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.50000 329 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932791 -3.4917691 -3.4846138 -3.4831375 -3.4773140 -3.4769820 -3.1592066 -3.1591720 -3.1588662 -3.1588633 -3.1579056 -3.1578978 -3.1577597 -3.1577368 -3.1569219 -3.1569116 -0.5894125 -0.5866361 0.0009800 0.0306651 0.0654433 0.0932939 0.1474134 0.1631530 0.2635378 0.2849317 0.2949423 0.3018730 0.3540166 0.3730406 0.3894894 0.3993150 0.4738655 0.4915045 0.7974274 0.8687950 0.8794910 0.9475298 0.9995434 1.0362195 1.1083339 1.1619984 1.2418436 1.2423049 1.3687567 1.4150973 1.6135464 1.6218705 1.6978434 1.7316554 1.7477256 1.7828220 1.8198519 1.9213254 1.9349849 1.9439802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7528.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3345.973 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.00000 330 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4931207 -3.4923555 -3.4840480 -3.4832992 -3.4772293 -3.4770603 -3.1592048 -3.1591904 -3.1588852 -3.1588465 -3.1578810 -3.1578784 -3.1577210 -3.1577191 -3.1568890 -3.1568763 -0.5908152 -0.5817390 -0.0093520 -0.0069917 0.1219197 0.1413783 0.1492573 0.1521314 0.2740322 0.2768486 0.2788813 0.2841923 0.3575495 0.3704457 0.4000351 0.4067675 0.4578716 0.4582294 0.7373723 0.7566801 0.8034785 0.8344647 1.1610644 1.1801141 1.2299690 1.2575757 1.2994640 1.3765064 1.4299195 1.4793966 1.5445651 1.5532536 1.6866565 1.6936954 1.7232722 1.7587512 1.8521890 1.8987955 1.9075243 1.9215064 1.9346624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5161.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2949.603 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.08333 331 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4931215 -3.4923559 -3.4840483 -3.4833000 -3.4772300 -3.4770606 -3.1592135 -3.1591957 -3.1588873 -3.1588647 -3.1579011 -3.1578905 -3.1577315 -3.1577188 -3.1569042 -3.1568995 -0.5906209 -0.5818446 -0.0087113 -0.0057582 0.1166720 0.1385686 0.1497933 0.1541412 0.2727034 0.2771389 0.2804450 0.2853381 0.3574294 0.3703060 0.3991813 0.4049035 0.4599042 0.4605221 0.7395476 0.7534256 0.8127633 0.8467960 1.1540025 1.1685483 1.2161825 1.2338175 1.3147398 1.3666298 1.4356500 1.4833521 1.5254823 1.5878178 1.6835867 1.6882586 1.7157741 1.7507749 1.8579192 1.8860667 1.9149719 1.9428343 1.9661126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8049.459 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3577.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.16667 332 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4931224 -3.4923571 -3.4840484 -3.4833002 -3.4772311 -3.4770619 -3.1592143 -3.1592022 -3.1588957 -3.1588646 -3.1579270 -3.1579103 -3.1577485 -3.1577307 -3.1569332 -3.1569174 -0.5900606 -0.5821620 -0.0068671 -0.0022094 0.1059823 0.1293068 0.1530195 0.1556969 0.2708426 0.2774796 0.2836383 0.2882049 0.3570689 0.3699335 0.3969477 0.4005426 0.4646034 0.4664214 0.7458199 0.7534608 0.8377251 0.8760958 1.1077418 1.1542861 1.1922510 1.2051787 1.3126576 1.3438951 1.4496988 1.4745095 1.5449152 1.6146159 1.6671415 1.6900372 1.7089858 1.7320582 1.8742878 1.9021568 1.9248971 1.9676631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.25000 333 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4931216 -3.4923551 -3.4840479 -3.4832998 -3.4772296 -3.4770607 -3.1592048 -3.1591943 -3.1588920 -3.1588565 -3.1579183 -3.1578894 -3.1577443 -3.1577317 -3.1569075 -3.1568905 -0.5891970 -0.5826911 -0.0040975 0.0031729 0.0946267 0.1173705 0.1534091 0.1574504 0.2694516 0.2779438 0.2872038 0.2917497 0.3565047 0.3694212 0.3939414 0.3958514 0.4696246 0.4736647 0.7532406 0.7710001 0.8730565 0.9114639 1.0482697 1.1114847 1.1696483 1.1960001 1.2892007 1.3146408 1.4400983 1.4921889 1.5541931 1.6261016 1.6520234 1.6994146 1.7231597 1.7295304 1.8652063 1.9288519 1.9635457 1.9882635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.33333 334 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4931226 -3.4923553 -3.4840494 -3.4832999 -3.4772305 -3.4770629 -3.1592113 -3.1591938 -3.1588905 -3.1588797 -3.1579229 -3.1579136 -3.1577547 -3.1577468 -3.1569137 -3.1569111 -0.5881322 -0.5834230 -0.0009646 0.0094037 0.0850232 0.1051312 0.1521314 0.1585526 0.2685589 0.2783939 0.2904152 0.2950298 0.3558156 0.3688728 0.3906070 0.3924333 0.4735171 0.4799380 0.7704310 0.8005767 0.9109692 0.9361904 1.0002233 1.0621975 1.1465278 1.1806664 1.2654876 1.2893403 1.4339920 1.4804433 1.5704529 1.6189390 1.6526898 1.6968694 1.7440350 1.7718717 1.8616961 1.9080026 1.9683401 1.9905007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5161.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3441.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.717 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.41667 335 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4931214 -3.4923548 -3.4840496 -3.4832991 -3.4772308 -3.4770621 -3.1592065 -3.1591889 -3.1588793 -3.1588723 -3.1579145 -3.1579044 -3.1577447 -3.1577328 -3.1569230 -3.1569065 -0.5870134 -0.5842969 0.0016523 0.0147536 0.0789428 0.0951535 0.1509093 0.1588307 0.2680881 0.2787231 0.2926633 0.2973603 0.3552325 0.3684543 0.3880892 0.3904682 0.4758561 0.4839320 0.7972376 0.8372220 0.9058477 0.9367892 0.9956072 1.0454787 1.1131204 1.1552179 1.2562390 1.2727074 1.4332170 1.4593874 1.5844864 1.6056479 1.6616287 1.6946263 1.7729467 1.8105311 1.8728989 1.8859848 1.9487673 1.9587237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.50000 336 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4931223 -3.4923559 -3.4840496 -3.4832996 -3.4772314 -3.4770627 -3.1592094 -3.1592008 -3.1588825 -3.1588756 -3.1579224 -3.1579162 -3.1577557 -3.1577426 -3.1569247 -3.1569194 -0.5863099 -0.5849115 0.0026991 0.0169382 0.0770556 0.0910099 0.1504288 0.1588387 0.2679384 0.2788368 0.2934682 0.2981960 0.3549901 0.3682903 0.3871893 0.3897958 0.4766163 0.4852588 0.8171986 0.8624307 0.8814666 0.9207887 1.0199327 1.0399270 1.1000541 1.1356582 1.2561053 1.2660773 1.4348232 1.4493441 1.5925409 1.5962468 1.6668086 1.6925179 1.8019955 1.8071248 1.8740706 1.9105519 1.9180776 1.9404656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.00000 337 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4928114 -3.4928114 -3.4836068 -3.4836068 -3.4771451 -3.4771451 -3.1592082 -3.1592082 -3.1588862 -3.1588862 -3.1578934 -3.1578934 -3.1577263 -3.1577263 -3.1568931 -3.1568931 -0.5854585 -0.5854585 -0.0104052 -0.0104052 0.1345982 0.1345982 0.1500492 0.1500492 0.2765051 0.2765051 0.2798890 0.2798890 0.3633321 0.3633321 0.4005942 0.4005942 0.4582225 0.4582225 0.7439446 0.7439446 0.8158708 0.8158708 1.1739164 1.1739164 1.2503862 1.2503862 1.3457312 1.3457312 1.4635337 1.4635337 1.5530086 1.5530086 1.6680119 1.6680119 1.7351269 1.7351269 1.8790132 1.8790132 1.9110331 1.9110331 1.9761538 1.9761538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.08333 338 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4928110 -3.4928110 -3.4836067 -3.4836067 -3.4771452 -3.4771452 -3.1592066 -3.1592066 -3.1588854 -3.1588854 -3.1578986 -3.1578986 -3.1577252 -3.1577252 -3.1569060 -3.1569060 -0.5854120 -0.5854120 -0.0094535 -0.0094535 0.1295726 0.1295726 0.1522472 0.1522472 0.2756275 0.2756275 0.2815672 0.2815672 0.3631818 0.3631818 0.3993680 0.3993680 0.4603620 0.4603620 0.7433810 0.7433810 0.8268530 0.8268530 1.1680239 1.1680239 1.2249637 1.2249637 1.3566033 1.3566033 1.4616588 1.4616588 1.5587322 1.5587322 1.6689590 1.6689590 1.7249257 1.7249257 1.8774969 1.8774969 1.9451616 1.9451616 1.9731237 1.9731237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.16667 339 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4928109 -3.4928109 -3.4836069 -3.4836069 -3.4771454 -3.4771454 -3.1592080 -3.1592080 -3.1588814 -3.1588814 -3.1579113 -3.1579113 -3.1577299 -3.1577299 -3.1569176 -3.1569176 -0.5852852 -0.5852852 -0.0067208 -0.0067208 0.1192163 0.1192163 0.1548283 0.1548283 0.2745335 0.2745335 0.2848263 0.2848263 0.3627470 0.3627470 0.3963552 0.3963552 0.4656048 0.4656048 0.7465285 0.7465285 0.8545435 0.8545435 1.1351466 1.1351466 1.1965546 1.1965546 1.3494570 1.3494570 1.4685249 1.4685249 1.5719959 1.5719959 1.6707000 1.6707000 1.7052282 1.7052282 1.9071244 1.9071244 1.9650307 1.9650307 1.9920662 1.9920662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4199.040 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.25000 340 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4928110 -3.4928110 -3.4836064 -3.4836064 -3.4771453 -3.4771453 -3.1592002 -3.1592002 -3.1588853 -3.1588853 -3.1579143 -3.1579143 -3.1577423 -3.1577423 -3.1569073 -3.1569073 -0.5851109 -0.5851109 -0.0026091 -0.0026091 0.1075319 0.1075319 0.1557112 0.1557112 0.2738090 0.2738090 0.2884858 0.2884858 0.3620740 0.3620740 0.3927996 0.3927996 0.4715801 0.4715801 0.7592827 0.7592827 0.8908849 0.8908849 1.0784362 1.0784362 1.1834010 1.1834010 1.3187588 1.3187588 1.4790508 1.4790508 1.5814863 1.5814863 1.6651902 1.6651902 1.7116083 1.7116083 1.9358236 1.9358236 1.9746062 1.9746062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4152.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.33333 341 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4928103 -3.4928103 -3.4836058 -3.4836058 -3.4771459 -3.4771459 -3.1591983 -3.1591983 -3.1588652 -3.1588652 -3.1579069 -3.1579069 -3.1577417 -3.1577417 -3.1569088 -3.1569088 -0.5849367 -0.5849367 0.0020895 0.0020895 0.0967020 0.0967020 0.1553569 0.1553569 0.2733846 0.2733846 0.2918284 0.2918284 0.3612897 0.3612897 0.3896838 0.3896838 0.4764528 0.4764528 0.7833121 0.7833121 0.9247932 0.9247932 1.0269017 1.0269017 1.1638128 1.1638128 1.2886748 1.2886748 1.4816396 1.4816396 1.5813571 1.5813571 1.6567304 1.6567304 1.7501371 1.7501371 1.9322914 1.9322914 1.9624036 1.9624036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4152.557 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.41667 342 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4928108 -3.4928108 -3.4836061 -3.4836061 -3.4771462 -3.4771462 -3.1592042 -3.1592042 -3.1588647 -3.1588647 -3.1579154 -3.1579154 -3.1577362 -3.1577362 -3.1569062 -3.1569062 -0.5848093 -0.5848093 0.0060590 0.0060590 0.0887977 0.0887977 0.1546650 0.1546650 0.2731619 0.2731619 0.2941827 0.2941827 0.3606233 0.3606233 0.3876154 0.3876154 0.4794231 0.4794231 0.8160852 0.8160852 0.9217120 0.9217120 1.0186263 1.0186263 1.1319080 1.1319080 1.2721180 1.2721180 1.4788689 1.4788689 1.5795731 1.5795731 1.6514044 1.6514044 1.7987132 1.7987132 1.9136929 1.9136929 1.9467651 1.9467651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.50000 343 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4928112 -3.4928112 -3.4836071 -3.4836071 -3.4771474 -3.4771474 -3.1592032 -3.1592032 -3.1588811 -3.1588811 -3.1579277 -3.1579277 -3.1577590 -3.1577590 -3.1569228 -3.1569228 -0.5847629 -0.5847629 0.0076643 0.0076643 0.0858401 0.0858401 0.1543472 0.1543472 0.2730882 0.2730882 0.2950291 0.2950291 0.3603567 0.3603567 0.3868950 0.3868950 0.4803976 0.4803976 0.8400115 0.8400115 0.8986026 0.8986026 1.0360228 1.0360228 1.1091170 1.1091170 1.2676145 1.2676145 1.4770043 1.4770043 1.5791258 1.5791258 1.6495066 1.6495066 1.8287858 1.8287858 1.8932201 1.8932201 1.9434209 1.9434209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7443.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2835.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.00000 344 MATRIX SIZE 530 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4934192 -3.4923870 -3.4840218 -3.4830133 -3.4772584 -3.4770298 -3.1592059 -3.1591853 -3.1588902 -3.1588238 -3.1578881 -3.1578848 -3.1577168 -3.1577155 -3.1568861 -3.1568648 -0.5911810 -0.5788909 -0.0120128 -0.0086801 0.1209058 0.1440515 0.1497361 0.1571311 0.2719604 0.2746105 0.2756102 0.2836512 0.3562102 0.3755351 0.3961391 0.4056256 0.4565158 0.4572947 0.7262013 0.7526457 0.7898512 0.8323457 1.2019687 1.2227465 1.2367928 1.2667382 1.2806301 1.3603387 1.4444414 1.4758934 1.5126486 1.5494624 1.6912564 1.7203711 1.7370021 1.7858205 1.8778032 1.8795878 1.9169421 1.9307051 1.9606130 1.9816604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5075.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2900.444 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.08333 345 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4934189 -3.4923877 -3.4840219 -3.4830132 -3.4772588 -3.4770316 -3.1592083 -3.1591828 -3.1588847 -3.1588227 -3.1579104 -3.1578818 -3.1577230 -3.1577217 -3.1569114 -3.1568834 -0.5909415 -0.5790582 -0.0112373 -0.0070651 0.1149376 0.1463404 0.1473250 0.1567469 0.2703871 0.2755848 0.2772533 0.2844694 0.3560104 0.3755288 0.3952462 0.4034015 0.4583381 0.4595039 0.7316362 0.7500131 0.7967931 0.8445543 1.1692483 1.2208578 1.2286400 1.2716536 1.2815503 1.3382015 1.4376418 1.4798365 1.5176901 1.5864033 1.6814255 1.7163627 1.7365590 1.7847402 1.8634731 1.8755324 1.9135935 1.9533251 1.9767435 1.9895457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5161.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2949.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.16667 346 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4934195 -3.4923884 -3.4840222 -3.4830131 -3.4772602 -3.4770311 -3.1592145 -3.1591820 -3.1588896 -3.1588221 -3.1579278 -3.1578971 -3.1577332 -3.1577273 -3.1569177 -3.1569001 -0.5902470 -0.5795555 -0.0089974 -0.0023422 0.1028872 0.1369474 0.1511833 0.1564652 0.2682985 0.2781172 0.2793412 0.2869039 0.3554316 0.3755085 0.3928551 0.3982313 0.4624669 0.4652687 0.7414667 0.7551069 0.8170655 0.8739414 1.1081186 1.2041280 1.2094580 1.2578093 1.2835989 1.2944314 1.4438504 1.4729702 1.5451135 1.6340848 1.6802615 1.7092690 1.7347586 1.7730238 1.8361662 1.8912615 1.9283110 1.9560510 1.9712071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.25000 347 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4934208 -3.4923874 -3.4840231 -3.4830134 -3.4772586 -3.4770327 -3.1592152 -3.1591965 -3.1588953 -3.1588182 -3.1579390 -3.1579200 -3.1577537 -3.1577290 -3.1569083 -3.1568837 -0.5891671 -0.5803641 -0.0055845 0.0050723 0.0898232 0.1235360 0.1510101 0.1579154 0.2667550 0.2808296 0.2812824 0.2903252 0.3545269 0.3754837 0.3896675 0.3925781 0.4667877 0.4724958 0.7491323 0.7814375 0.8491448 0.9102962 1.0435716 1.1642353 1.1643834 1.2381202 1.2707169 1.2858851 1.4202807 1.4967563 1.5531575 1.6725534 1.6749858 1.7314935 1.7477526 1.7515160 1.8100835 1.8978012 1.9395975 1.9724377 1.9946176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3499.200 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.33333 348 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4934203 -3.4923867 -3.4840239 -3.4830136 -3.4772595 -3.4770332 -3.1592115 -3.1591895 -3.1588909 -3.1588468 -3.1579348 -3.1579305 -3.1577503 -3.1577434 -3.1569130 -3.1568990 -0.5878142 -0.5814457 -0.0016054 0.0142275 0.0781227 0.1087546 0.1493666 0.1590642 0.2657713 0.2818427 0.2841805 0.2936540 0.3534995 0.3754541 0.3865358 0.3880442 0.4701766 0.4788729 0.7666687 0.8177296 0.8907968 0.9376590 0.9897108 1.1094079 1.1138462 1.2040438 1.2718490 1.2879393 1.4077515 1.4703517 1.5930009 1.6785407 1.6937670 1.7232273 1.7307569 1.7897019 1.7995161 1.9018778 1.9313594 1.9725170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.41667 349 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4934201 -3.4923863 -3.4840235 -3.4830142 -3.4772594 -3.4770328 -3.1592043 -3.1591823 -3.1588903 -3.1588713 -3.1579209 -3.1579168 -3.1577430 -3.1577413 -3.1569261 -3.1569119 -0.5863640 -0.5826964 0.0018438 0.0229611 0.0697554 0.0960975 0.1480314 0.1594040 0.2652328 0.2824553 0.2861864 0.2960360 0.3526524 0.3754568 0.3842460 0.3852551 0.4722539 0.4829712 0.7938532 0.8567996 0.9119496 0.9388549 0.9755925 1.0590132 1.0827170 1.1621273 1.2800916 1.2893775 1.4022402 1.4424211 1.6257366 1.6899342 1.6977718 1.7047847 1.7353072 1.7771092 1.8259729 1.9148901 1.9261531 1.9593194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2966.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.50000 350 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4934201 -3.4923856 -3.4840236 -3.4830150 -3.4772603 -3.4770319 -3.1592009 -3.1591761 -3.1588854 -3.1588748 -3.1579131 -3.1579102 -3.1577404 -3.1577396 -3.1569261 -3.1568990 -0.5854309 -0.5835566 0.0032700 0.0269519 0.0666468 0.0907060 0.1475377 0.1594375 0.2650687 0.2826639 0.2869048 0.2969036 0.3523221 0.3754365 0.3834074 0.3843218 0.4729289 0.4843462 0.8140278 0.8723041 0.8933327 0.9625739 0.9766886 1.0186945 1.0924786 1.1337880 1.2843097 1.2898990 1.4007480 1.4312299 1.6387200 1.6859265 1.6972799 1.7079205 1.7377207 1.7730803 1.8308646 1.9240599 1.9299387 1.9454840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7528.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2867.977 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.00000 351 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4933973 -3.4928736 -3.4835560 -3.4830438 -3.4772016 -3.4770859 -3.1592024 -3.1591910 -3.1588817 -3.1588454 -3.1578980 -3.1578937 -3.1577217 -3.1577210 -3.1568885 -3.1568770 -0.5858074 -0.5795036 -0.0169532 -0.0152942 0.1340930 0.1452353 0.1506159 0.1557584 0.2697314 0.2717451 0.2760593 0.2826136 0.3588198 0.3735181 0.3882183 0.3966471 0.4566812 0.4570313 0.7223537 0.7361244 0.7895915 0.8115842 1.2345753 1.2451633 1.2611014 1.2941224 1.3217753 1.3753453 1.4309528 1.4588866 1.5262907 1.5538810 1.6502555 1.6750724 1.7396566 1.7800280 1.8849676 1.8963534 1.9315029 1.9417902 1.9698107 1.9709398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5104.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3402.897 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.08333 352 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4933979 -3.4928741 -3.4835560 -3.4830432 -3.4772021 -3.4770865 -3.1592028 -3.1591935 -3.1588831 -3.1588355 -3.1579133 -3.1578962 -3.1577272 -3.1577227 -3.1568977 -3.1568836 -0.5856688 -0.5795740 -0.0158359 -0.0137444 0.1276212 0.1440554 0.1505012 0.1562286 0.2707132 0.2711243 0.2772680 0.2828238 0.3584922 0.3733490 0.3872346 0.3950397 0.4584304 0.4590193 0.7270116 0.7364910 0.7971108 0.8222998 1.2005571 1.2380999 1.2545284 1.2782505 1.3286493 1.3578736 1.4408612 1.4779163 1.5169966 1.5791610 1.6478395 1.6773974 1.7391412 1.7799651 1.8780941 1.8888283 1.9255695 1.9579540 1.9742364 1.9923148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5161.805 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2580.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.16667 353 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4933979 -3.4928736 -3.4835558 -3.4830431 -3.4772028 -3.4770866 -3.1592009 -3.1591957 -3.1588823 -3.1588349 -3.1579236 -3.1579148 -3.1577261 -3.1577217 -3.1569265 -3.1569041 -0.5852689 -0.5797864 -0.0125944 -0.0092252 0.1153580 0.1342658 0.1524083 0.1563532 0.2701072 0.2731223 0.2795776 0.2837889 0.3575250 0.3727753 0.3847922 0.3912814 0.4625727 0.4640345 0.7370050 0.7460246 0.8187264 0.8498183 1.1378575 1.1985455 1.2270118 1.2610591 1.3200642 1.3368981 1.4693725 1.4812258 1.5335397 1.6109585 1.6548087 1.6827080 1.7343493 1.7740600 1.8795615 1.8908675 1.9248983 1.9675502 1.9752209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2966.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.25000 354 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4933982 -3.4928739 -3.4835564 -3.4830433 -3.4772018 -3.4770872 -3.1592048 -3.1591971 -3.1588885 -3.1588343 -3.1579341 -3.1579273 -3.1577554 -3.1577237 -3.1569083 -3.1568875 -0.5846554 -0.5801435 -0.0076083 -0.0021812 0.1016551 0.1205107 0.1518262 0.1563942 0.2692448 0.2756741 0.2814976 0.2861651 0.3560334 0.3716433 0.3820310 0.3872160 0.4671165 0.4700164 0.7512458 0.7712039 0.8521306 0.8869456 1.0704404 1.1359320 1.1869665 1.2293502 1.3130937 1.3279421 1.4599687 1.5036852 1.5530344 1.6330776 1.6708064 1.6865414 1.7461868 1.7601418 1.8745198 1.8992258 1.9498298 1.9730786 1.9885287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2966.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.33333 355 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4933989 -3.4928728 -3.4835562 -3.4830433 -3.4772023 -3.4770881 -3.1592085 -3.1591947 -3.1588863 -3.1588290 -3.1579327 -3.1579213 -3.1577449 -3.1577389 -3.1569136 -3.1568971 -0.5839017 -0.5806409 -0.0016917 0.0063873 0.0887540 0.1057809 0.1502052 0.1559468 0.2686147 0.2772068 0.2832728 0.2891329 0.3543591 0.3699550 0.3799766 0.3840599 0.4707713 0.4750737 0.7759931 0.8061406 0.8940347 0.9253276 1.0076417 1.0745163 1.1342307 1.1841275 1.3138508 1.3260929 1.4551772 1.4929346 1.5838339 1.6421780 1.6802820 1.6887668 1.7501012 1.7747194 1.8645287 1.9138374 1.9533365 1.9652427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2999.314 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.41667 356 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4933996 -3.4928730 -3.4835553 -3.4830436 -3.4772028 -3.4770884 -3.1592092 -3.1591943 -3.1588691 -3.1588358 -3.1579417 -3.1579252 -3.1577641 -3.1577351 -3.1569115 -3.1568998 -0.5831130 -0.5812416 0.0035735 0.0143357 0.0790895 0.0935073 0.1488630 0.1552885 0.2682393 0.2777669 0.2848145 0.2914011 0.3530199 0.3683308 0.3788974 0.3821839 0.4730293 0.4782334 0.8094495 0.8455372 0.9254847 0.9416132 0.9739206 1.0359074 1.0821456 1.1333806 1.3180322 1.3259324 1.4541922 1.4776155 1.6064026 1.6399126 1.6845677 1.6927774 1.7478058 1.7940875 1.8641950 1.9266319 1.9462895 1.9620828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.50000 357 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4933985 -3.4928736 -3.4835535 -3.4830437 -3.4772036 -3.4770874 -3.1592044 -3.1591932 -3.1588500 -3.1588470 -3.1579250 -3.1579124 -3.1577604 -3.1577370 -3.1569148 -3.1569124 -0.5826142 -0.5816710 0.0058047 0.0178521 0.0754041 0.0884021 0.1483613 0.1549912 0.2681129 0.2778850 0.2854208 0.2922423 0.3525112 0.3676613 0.3785844 0.3815962 0.4737996 0.4792818 0.8337378 0.8675725 0.9062729 0.9408851 0.9952190 1.0161928 1.0721405 1.0965501 1.3205524 1.3256056 1.4548629 1.4705626 1.6160939 1.6354564 1.6858989 1.6945772 1.7483473 1.7988137 1.8675351 1.9368121 1.9382982 1.9608293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.00000 358 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4932148 -3.4932148 -3.4832274 -3.4832274 -3.4771441 -3.4771441 -3.1592051 -3.1592051 -3.1588838 -3.1588838 -3.1579089 -3.1579089 -3.1577277 -3.1577277 -3.1568928 -3.1568928 -0.5818198 -0.5818198 -0.0181660 -0.0181660 0.1432159 0.1432159 0.1520821 0.1520821 0.2689149 0.2689149 0.2804736 0.2804736 0.3652765 0.3652765 0.3901188 0.3901188 0.4569054 0.4569054 0.7258141 0.7258141 0.7970638 0.7970638 1.2507260 1.2507260 1.2778448 1.2778448 1.3691205 1.3691205 1.4399242 1.4399242 1.5481776 1.5481776 1.6356588 1.6356588 1.7575153 1.7575153 1.8884490 1.8884490 1.9397605 1.9397605 1.9919745 1.9919745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7699.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3422.015 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.08333 359 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932142 -3.4932142 -3.4832273 -3.4832273 -3.4771438 -3.4771438 -3.1592018 -3.1592018 -3.1588791 -3.1588791 -3.1579005 -3.1579005 -3.1577266 -3.1577266 -3.1568910 -3.1568910 -0.5817862 -0.5817862 -0.0167935 -0.0167935 0.1377774 0.1377774 0.1537437 0.1537437 0.2695921 0.2695921 0.2806594 0.2806594 0.3648989 0.3648989 0.3890180 0.3890180 0.4587343 0.4587343 0.7286684 0.7286684 0.8060488 0.8060488 1.2280560 1.2280560 1.2654373 1.2654373 1.3665789 1.3665789 1.4540562 1.4540562 1.5526302 1.5526302 1.6396749 1.6396749 1.7587092 1.7587092 1.8808349 1.8808349 1.9471292 1.9471292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5133.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3422.015 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.16667 360 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932139 -3.4932139 -3.4832263 -3.4832263 -3.4771441 -3.4771441 -3.1591984 -3.1591984 -3.1588611 -3.1588611 -3.1579151 -3.1579151 -3.1577249 -3.1577249 -3.1569088 -3.1569088 -0.5816944 -0.5816944 -0.0128029 -0.0128029 0.1264723 0.1264723 0.1546990 0.1546990 0.2710224 0.2710224 0.2814641 0.2814641 0.3637538 0.3637538 0.3864161 0.3864161 0.4631909 0.4631909 0.7390520 0.7390520 0.8306354 0.8306354 1.1694271 1.1694271 1.2455417 1.2455417 1.3509944 1.3509944 1.4819482 1.4819482 1.5639519 1.5639519 1.6503628 1.6503628 1.7559280 1.7559280 1.8892865 1.8892865 1.9511952 1.9511952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.25000 361 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932142 -3.4932142 -3.4832267 -3.4832267 -3.4771442 -3.4771442 -3.1592032 -3.1592032 -3.1588629 -3.1588629 -3.1579359 -3.1579359 -3.1577355 -3.1577355 -3.1569012 -3.1569012 -0.5815686 -0.5815686 -0.0066301 -0.0066301 0.1127200 0.1127200 0.1540254 0.1540254 0.2720911 0.2720911 0.2832392 0.2832392 0.3619194 0.3619194 0.3836231 0.3836231 0.4682755 0.4682755 0.7594729 0.7594729 0.8663288 0.8663288 1.1022575 1.1022575 1.2093306 1.2093306 1.3382104 1.3382104 1.4998811 1.4998811 1.5754040 1.5754040 1.6649088 1.6649088 1.7535483 1.7535483 1.9117409 1.9117409 1.9560787 1.9560787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5248.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4199.040 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.33333 362 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932148 -3.4932148 -3.4832260 -3.4832260 -3.4771452 -3.4771452 -3.1592022 -3.1592022 -3.1588508 -3.1588508 -3.1579341 -3.1579341 -3.1577529 -3.1577529 -3.1569038 -3.1569038 -0.5814432 -0.5814432 0.0007720 0.0007720 0.0988865 0.0988865 0.1526227 0.1526227 0.2724525 0.2724525 0.2855402 0.2855402 0.3597995 0.3597995 0.3815244 0.3815244 0.4724435 0.4724435 0.7901676 0.7901676 0.9076562 0.9076562 1.0385236 1.0385236 1.1590422 1.1590422 1.3340232 1.3340232 1.5061712 1.5061712 1.5807224 1.5807224 1.6754222 1.6754222 1.7631984 1.7631984 1.9279010 1.9279010 1.9466949 1.9466949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7786.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.41667 363 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4932145 -3.4932145 -3.4832259 -3.4832259 -3.4771449 -3.4771449 -3.1592062 -3.1592062 -3.1588502 -3.1588502 -3.1579298 -3.1579298 -3.1577347 -3.1577347 -3.1569013 -3.1569013 -0.5813509 -0.5813509 0.0074780 0.0074780 0.0879122 0.0879122 0.1513828 0.1513828 0.2724725 0.2724725 0.2874103 0.2874103 0.3580805 0.3580805 0.3803242 0.3803242 0.4750420 0.4750420 0.8278534 0.8278534 0.9345496 0.9345496 1.0001372 1.0001372 1.1049484 1.1049484 1.3339145 1.3339145 1.5066960 1.5066960 1.5820348 1.5820348 1.6791121 1.6791121 1.7773300 1.7773300 1.9299008 1.9299008 1.9477823 1.9477823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.50000 364 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4932154 -3.4932154 -3.4832260 -3.4832260 -3.4771457 -3.4771457 -3.1592098 -3.1592098 -3.1588535 -3.1588535 -3.1579412 -3.1579412 -3.1577576 -3.1577576 -3.1569149 -3.1569149 -0.5813176 -0.5813176 0.0103686 0.0103686 0.0835286 0.0835286 0.1509004 0.1509004 0.2724442 0.2724442 0.2881088 0.2881088 0.3574192 0.3574192 0.3799442 0.3799442 0.4759055 0.4759055 0.8534492 0.8534492 0.9207292 0.9207292 1.0135640 1.0135640 1.0700738 1.0700738 1.3342755 1.3342755 1.5062294 1.5062294 1.5822366 1.5822366 1.6798365 1.6798365 1.7832751 1.7832751 1.9250244 1.9250244 1.9565566 1.9565566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5075.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3383.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.00000 365 MATRIX SIZE 534 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4935136 -3.4932460 -3.4832019 -3.4829403 -3.4771723 -3.4771148 -3.1591975 -3.1591946 -3.1588786 -3.1588246 -3.1579172 -3.1579098 -3.1577275 -3.1577218 -3.1568894 -3.1568736 -0.5818589 -0.5786251 -0.0219603 -0.0211204 0.1444614 0.1480030 0.1513190 0.1564948 0.2641548 0.2655931 0.2801627 0.2844279 0.3609499 0.3758171 0.3770945 0.3878772 0.4563587 0.4565641 0.7149891 0.7222610 0.7833908 0.7948808 1.2810753 1.2826831 1.2976551 1.3436627 1.3498231 1.3511735 1.4388482 1.4401122 1.5187712 1.5587279 1.6083278 1.6382407 1.7369365 1.7627425 1.9046373 1.9049136 1.9348129 1.9398458 1.9982273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7528.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3345.973 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.309 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.08333 366 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4935121 -3.4932467 -3.4832017 -3.4829402 -3.4771729 -3.4771136 -3.1591965 -3.1591908 -3.1588745 -3.1588231 -3.1579127 -3.1579010 -3.1577264 -3.1577209 -3.1568883 -3.1568700 -0.5817777 -0.5786517 -0.0205478 -0.0194821 0.1374283 0.1474422 0.1508685 0.1561587 0.2653714 0.2663621 0.2801471 0.2842415 0.3602978 0.3744970 0.3770885 0.3867763 0.4579918 0.4583233 0.7206897 0.7257406 0.7902074 0.8037572 1.2348048 1.2769280 1.2792130 1.3173876 1.3519953 1.3534039 1.4493466 1.4823777 1.5098119 1.5731572 1.6101690 1.6391430 1.7455171 1.7697160 1.8922335 1.8989130 1.9330241 1.9443827 1.9918016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5075.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2900.444 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.16667 367 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4935132 -3.4932453 -3.4832016 -3.4829400 -3.4771738 -3.4771141 -3.1591978 -3.1591893 -3.1588755 -3.1588197 -3.1579448 -3.1579175 -3.1577243 -3.1577169 -3.1569332 -3.1568935 -0.5815458 -0.5787346 -0.0164344 -0.0146994 0.1252655 0.1368766 0.1515704 0.1553206 0.2680524 0.2683958 0.2803260 0.2838007 0.3584247 0.3710841 0.3770676 0.3843264 0.4618956 0.4626887 0.7342446 0.7409761 0.8102265 0.8281842 1.1685276 1.2216770 1.2323058 1.2735085 1.3557114 1.3630523 1.4944488 1.4986812 1.5190300 1.5965733 1.6201046 1.6414264 1.7617698 1.7869681 1.8755717 1.9007566 1.9289548 1.9545476 1.9800745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.1 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 4962.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2835.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.25000 368 MATRIX SIZE 530 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4935129 -3.4932450 -3.4831998 -3.4829397 -3.4771722 -3.4771138 -3.1591966 -3.1591854 -3.1588407 -3.1588182 -3.1579344 -3.1579227 -3.1577205 -3.1577200 -3.1568886 -3.1568815 -0.5811940 -0.5788817 -0.0100470 -0.0072197 0.1107841 0.1221377 0.1503166 0.1540145 0.2694581 0.2720393 0.2807354 0.2837645 0.3557356 0.3667995 0.3770482 0.3819443 0.4663119 0.4677917 0.7552872 0.7694294 0.8422372 0.8639345 1.0981478 1.1511605 1.1765765 1.2198418 1.3634722 1.3714699 1.4917921 1.5147189 1.5544824 1.6152812 1.6341986 1.6438110 1.7796194 1.7885097 1.8879028 1.9175704 1.9185045 1.9822994 1.9823819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5219.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2982.682 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.33333 369 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4935139 -3.4932474 -3.4832011 -3.4829399 -3.4771733 -3.4771157 -3.1592091 -3.1591995 -3.1588521 -3.1588246 -3.1579560 -3.1579558 -3.1577561 -3.1577297 -3.1569019 -3.1568898 -0.5807714 -0.5791021 -0.0023424 0.0019293 0.0962393 0.1062899 0.1485813 0.1524176 0.2700260 0.2752429 0.2805724 0.2849629 0.3529827 0.3627992 0.3770284 0.3802693 0.4699460 0.4720430 0.7862430 0.8065748 0.8844243 0.9061357 1.0305799 1.0837311 1.1156896 1.1609779 1.3719630 1.3776570 1.4879519 1.5111327 1.5904313 1.6271449 1.6430852 1.6448656 1.7704560 1.7944112 1.9030243 1.9251513 1.9456593 1.9879861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5336.767 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3049.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.41667 370 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4935151 -3.4932464 -3.4832009 -3.4829408 -3.4771743 -3.4771164 -3.1592102 -3.1592017 -3.1588537 -3.1588238 -3.1579591 -3.1579455 -3.1577786 -3.1577385 -3.1569071 -3.1568943 -0.5803393 -0.5793848 0.0047087 0.0104973 0.0846595 0.0931066 0.1472409 0.1511154 0.2701196 0.2773902 0.2801620 0.2864288 0.3509814 0.3600072 0.3769798 0.3793657 0.4722281 0.4747235 0.8241231 0.8465636 0.9345339 0.9406594 0.9749599 1.0346760 1.0538308 1.1017836 1.3789810 1.3816553 1.4859282 1.5035572 1.6161355 1.6336040 1.6446688 1.6461467 1.7527051 1.8018985 1.8911706 1.9578033 1.9806796 1.9809898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2966.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.50000 371 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4935132 -3.4932461 -3.4832003 -3.4829388 -3.4771744 -3.4771145 -3.1592004 -3.1591890 -3.1588251 -3.1588211 -3.1579333 -3.1579292 -3.1577603 -3.1577400 -3.1569061 -3.1568827 -0.5800710 -0.5795971 0.0077819 0.0143284 0.0800083 0.0876446 0.1467478 0.1506185 0.2701152 0.2781497 0.2799778 0.2870476 0.3502671 0.3590114 0.3769879 0.3790820 0.4730008 0.4756227 0.8500209 0.8678863 0.9328199 0.9577130 0.9816292 1.0027637 1.0407681 1.0562400 1.3818164 1.3830706 1.4852875 1.5000437 1.6271329 1.6356989 1.6444022 1.6453870 1.7454847 1.8037860 1.8868990 1.9768247 1.9771966 1.9920112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4962.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3970.053 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.00000 372 MATRIX SIZE 530 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4934611 -3.4934611 -3.4829928 -3.4829928 -3.4771436 -3.4771436 -3.1591867 -3.1591867 -3.1588155 -3.1588155 -3.1579136 -3.1579136 -3.1577230 -3.1577230 -3.1568769 -3.1568769 -0.5793942 -0.5793942 -0.0234578 -0.0234578 0.1493247 0.1493247 0.1534216 0.1534216 0.2627792 0.2627792 0.2837821 0.2837821 0.3663834 0.3663834 0.3813350 0.3813350 0.4564025 0.4564025 0.7151133 0.7151133 0.7852543 0.7852543 1.3011650 1.3011650 1.3165049 1.3165049 1.3743232 1.3743232 1.4324149 1.4324149 1.5437243 1.5437243 1.5988072 1.5988072 1.7430154 1.7430154 1.9115297 1.9115297 1.9312724 1.9312724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 524 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 524 128 allocate hpanel 0.5 MB dimensions 524 128 allocate spanelus 0.5 MB dimensions 524 128 allocate slen 0.5 MB dimensions 524 128 allocate x2 0.5 MB dimensions 524 128 allocate legendre 6.7 MB dimensions 524 13 128 allocate al,bl (row) 0.2 MB dimensions 524 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 524 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 4795.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3836.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 384.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.08333 373 MATRIX SIZE 524 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4934606 -3.4934606 -3.4829926 -3.4829926 -3.4771422 -3.4771422 -3.1591845 -3.1591845 -3.1588164 -3.1588164 -3.1579016 -3.1579016 -3.1577143 -3.1577143 -3.1568643 -3.1568643 -0.5793693 -0.5793693 -0.0218764 -0.0218764 0.1445281 0.1445281 0.1538463 0.1538463 0.2639432 0.2639432 0.2835033 0.2835033 0.3654091 0.3654091 0.3807870 0.3807870 0.4580371 0.4580371 0.7204348 0.7204348 0.7926387 0.7926387 1.2643077 1.2643077 1.3021596 1.3021596 1.3734576 1.3734576 1.4625133 1.4625133 1.5459901 1.5459901 1.6023199 1.6023199 1.7530015 1.7530015 1.9017956 1.9017956 1.9327752 1.9327752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7528.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3345.973 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.16667 374 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4934612 -3.4934612 -3.4829931 -3.4829931 -3.4771436 -3.4771436 -3.1591918 -3.1591918 -3.1588305 -3.1588305 -3.1579341 -3.1579341 -3.1577181 -3.1577181 -3.1569079 -3.1569079 -0.5793017 -0.5793017 -0.0172633 -0.0172633 0.1334361 0.1334361 0.1530330 0.1530330 0.2667628 0.2667628 0.2828207 0.2828207 0.3626626 0.3626626 0.3796857 0.3796857 0.4620221 0.4620221 0.7364444 0.7364444 0.8139902 0.8139902 1.1992398 1.1992398 1.2544305 1.2544305 1.3824728 1.3824728 1.5031753 1.5031753 1.5523339 1.5523339 1.6105539 1.6105539 1.7773023 1.7773023 1.8880449 1.8880449 1.9409275 1.9409275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5075.777 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3383.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.25000 375 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4934619 -3.4934619 -3.4829933 -3.4829933 -3.4771429 -3.4771429 -3.1591990 -3.1591990 -3.1588440 -3.1588440 -3.1579398 -3.1579398 -3.1577223 -3.1577223 -3.1568905 -3.1568905 -0.5792088 -0.5792088 -0.0100695 -0.0100695 0.1187130 0.1187130 0.1512623 0.1512623 0.2699336 0.2699336 0.2821804 0.2821804 0.3589386 0.3589386 0.3787850 0.3787850 0.4666095 0.4666095 0.7628891 0.7628891 0.8473087 0.8473087 1.1282616 1.1282616 1.1958053 1.1958053 1.3913379 1.3913379 1.5256443 1.5256443 1.5636205 1.5636205 1.6200343 1.6200343 1.7938579 1.7938579 1.8976266 1.8976266 1.9589326 1.9589326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7961.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.33333 376 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4934630 -3.4934630 -3.4829940 -3.4829940 -3.4771445 -3.4771445 -3.1592045 -3.1592045 -3.1588527 -3.1588527 -3.1579509 -3.1579509 -3.1577535 -3.1577535 -3.1569031 -3.1569031 -0.5791168 -0.5791168 -0.0013173 -0.0013173 0.1031727 0.1031727 0.1493356 0.1493356 0.2722695 0.2722695 0.2820394 0.2820394 0.3553767 0.3553767 0.3782240 0.3782240 0.4704234 0.4704234 0.7983451 0.7983451 0.8898238 0.8898238 1.0597118 1.0597118 1.1334767 1.1334767 1.3985945 1.3985945 1.5317674 1.5317674 1.5750363 1.5750363 1.6292399 1.6292399 1.7890989 1.7890989 1.9369884 1.9369884 1.9666707 1.9666707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8138.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.41667 377 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4934634 -3.4934634 -3.4829946 -3.4829946 -3.4771453 -3.4771453 -3.1592105 -3.1592105 -3.1588547 -3.1588547 -3.1579572 -3.1579572 -3.1577667 -3.1577667 -3.1569098 -3.1569098 -0.5790494 -0.5790494 0.0068018 0.0068018 0.0904183 0.0904183 0.1478954 0.1478954 0.2733787 0.2733787 0.2824031 0.2824031 0.3528881 0.3528881 0.3779350 0.3779350 0.4728423 0.4728423 0.8382796 0.8382796 0.9357519 0.9357519 1.0028729 1.0028729 1.0719807 1.0719807 1.4036735 1.4036735 1.5319779 1.5319779 1.5813246 1.5813246 1.6366474 1.6366474 1.7792229 1.7792229 1.9586811 1.9586811 1.9814814 1.9814814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 8318.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 3169.048 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.50000 378 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4934639 -3.4934639 -3.4829948 -3.4829948 -3.4771457 -3.4771457 -3.1592110 -3.1592110 -3.1588584 -3.1588584 -3.1579613 -3.1579613 -3.1577780 -3.1577780 -3.1569141 -3.1569141 -0.5790247 -0.5790247 0.0103903 0.0103903 0.0851909 0.0851909 0.1473658 0.1473658 0.2736492 0.2736492 0.2826468 0.2826468 0.3520021 0.3520021 0.3778422 0.3778422 0.4736492 0.4736492 0.8625023 0.8625023 0.9507019 0.9507019 0.9965278 0.9965278 1.0282379 1.0282379 1.4055477 1.4055477 1.5314958 1.5314958 1.5831819 1.5831819 1.6396041 1.6396041 1.7749121 1.7749121 1.9553023 1.9553023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7443.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3308.378 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.00000 379 MATRIX SIZE 530 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4935438 -3.4935438 -3.4829154 -3.4829154 -3.4771431 -3.4771431 -3.1591837 -3.1591837 -3.1588369 -3.1588369 -3.1579089 -3.1579089 -3.1577196 -3.1577196 -3.1568862 -3.1568862 -0.5785421 -0.5785421 -0.0253357 -0.0253357 0.1518093 0.1518093 0.1536167 0.1536167 0.2605899 0.2605899 0.2854264 0.2854264 0.3668487 0.3668487 0.3776574 0.3776574 0.4562936 0.4562936 0.7116057 0.7116057 0.7812179 0.7812179 1.3219629 1.3219629 1.3317501 1.3317501 1.3708893 1.3708893 1.4377797 1.4377797 1.5597432 1.5597432 1.5597867 1.5597867 1.7335463 1.7335463 1.9177490 1.9177490 1.9336891 1.9336891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 4962.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3308.378 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.08333 380 MATRIX SIZE 530 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4935451 -3.4935451 -3.4829154 -3.4829154 -3.4771418 -3.4771418 -3.1591939 -3.1591939 -3.1588518 -3.1588518 -3.1579108 -3.1579108 -3.1577153 -3.1577153 -3.1568726 -3.1568726 -0.5785205 -0.5785205 -0.0236928 -0.0236928 0.1477551 0.1477551 0.1530881 0.1530881 0.2618938 0.2618938 0.2849987 0.2849987 0.3653122 0.3653122 0.3776543 0.3776543 0.4578535 0.4578535 0.7178374 0.7178374 0.7879800 0.7879800 1.2913008 1.2913008 1.2931626 1.2931626 1.3878397 1.3878397 1.4695429 1.4695429 1.5605669 1.5605669 1.5624586 1.5624586 1.7458136 1.7458136 1.9204497 1.9204497 1.9215025 1.9215025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7443.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3308.378 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.16667 381 MATRIX SIZE 530 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4935451 -3.4935451 -3.4829138 -3.4829138 -3.4771444 -3.4771444 -3.1591857 -3.1591857 -3.1587884 -3.1587884 -3.1579537 -3.1579537 -3.1577198 -3.1577198 -3.1569080 -3.1569080 -0.5784613 -0.5784613 -0.0188929 -0.0188929 0.1367830 0.1367830 0.1516401 0.1516401 0.2651025 0.2651025 0.2838734 0.2838734 0.3615093 0.3615093 0.3776299 0.3776299 0.4616865 0.4616865 0.7360906 0.7360906 0.8078802 0.8078802 1.2202062 1.2202062 1.2403751 1.2403751 1.4083257 1.4083257 1.5146478 1.5146478 1.5627355 1.5627355 1.5676202 1.5676202 1.7790260 1.7790260 1.8960717 1.8960717 1.9345884 1.9345884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4851.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7276.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3234.035 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.25000 382 MATRIX SIZE 526 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4935450 -3.4935450 -3.4829135 -3.4829135 -3.4771427 -3.4771427 -3.1591855 -3.1591855 -3.1587877 -3.1587877 -3.1579434 -3.1579434 -3.1577224 -3.1577224 -3.1568689 -3.1568689 -0.5783801 -0.5783801 -0.0113986 -0.0113986 0.1215864 0.1215864 0.1496764 0.1496764 0.2689047 0.2689047 0.2824338 0.2824338 0.3569880 0.3569880 0.3776114 0.3776114 0.4661272 0.4661272 0.7650792 0.7650792 0.8398035 0.8398035 1.1458012 1.1458012 1.1796983 1.1796983 1.4231389 1.4231389 1.5489562 1.5489562 1.5657668 1.5657668 1.5701692 1.5701692 1.8073086 1.8073086 1.8954902 1.8954902 1.9586536 1.9586536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4851.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7276.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3234.035 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.33333 383 MATRIX SIZE 526 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4935448 -3.4935448 -3.4829131 -3.4829131 -3.4771430 -3.4771430 -3.1591836 -3.1591836 -3.1587863 -3.1587863 -3.1579370 -3.1579370 -3.1577241 -3.1577241 -3.1568762 -3.1568762 -0.5782994 -0.5782994 -0.0022571 -0.0022571 0.1053865 0.1053865 0.1477213 0.1477213 0.2722071 0.2722071 0.2810901 0.2810901 0.3530384 0.3530384 0.3775955 0.3775955 0.4698476 0.4698476 0.8024713 0.8024713 0.8820637 0.8820637 1.0750165 1.0750165 1.1159293 1.1159293 1.4335694 1.4335694 1.5686537 1.5686537 1.5688984 1.5688984 1.5726289 1.5726289 1.7986893 1.7986893 1.9452255 1.9452255 1.9858801 1.9858801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 4.2 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5425.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3617.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.41667 384 MATRIX SIZE 546 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4935475 -3.4935475 -3.4829153 -3.4829153 -3.4771460 -3.4771460 -3.1592040 -3.1592040 -3.1587943 -3.1587943 -3.1579832 -3.1579832 -3.1577847 -3.1577847 -3.1568912 -3.1568912 -0.5782419 -0.5782419 0.0062540 0.0062540 0.0920228 0.0920228 0.1462943 0.1462943 0.2743974 0.2743974 0.2801487 0.2801487 0.3504076 0.3504076 0.3775329 0.3775329 0.4721932 0.4721932 0.8428702 0.8428702 0.9326154 0.9326154 1.0143819 1.0143819 1.0522145 1.0522145 1.4401928 1.4401928 1.5655032 1.5655032 1.5712429 1.5712429 1.5874470 1.5874470 1.7830973 1.7830973 1.9970730 1.9970730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5307.336 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3538.224 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.50000 385 MATRIX SIZE 542 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4935462 -3.4935462 -3.4829153 -3.4829153 -3.4771445 -3.4771445 -3.1592044 -3.1592044 -3.1587933 -3.1587933 -3.1579766 -3.1579766 -3.1577517 -3.1577517 -3.1568732 -3.1568732 -0.5782197 -0.5782197 0.0100351 0.0100351 0.0865278 0.0865278 0.1457754 0.1457754 0.2751675 0.2751675 0.2798331 0.2798331 0.3494958 0.3494958 0.3775266 0.3775266 0.4729980 0.4729980 0.8659492 0.8659492 0.9832389 0.9832389 0.9845593 0.9845593 0.9971889 0.9971889 1.4425368 1.4425368 1.5639950 1.5639950 1.5721212 1.5721212 1.5927087 1.5927087 1.7767000 1.7767000 1.9981338 1.9981338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 385 ===> TOTAL CPU TIME: 0.3 (INIT = 0.0 + K-POINTS = 0.2) > SUM OF WALL CLOCK TIMES: 0.3 (INIT = 0.1 + K-POINTS = 0.2) Maximum WALL clock time: 222.889409065247 Maximum CPU time: 78.3200000000000