Pu 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 1 -0.11494 0.11494 0.11494 0.11494 -0.11494 0.11494 0.11494 0.11494 -0.11494 0.00000 4.35000 4.35000 4.35000 0.00000 4.35000 4.35000 4.35000 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4300 E(BOTTOM)= -2.710 E(TOP)= -2.150 LOCAL ORBITAL :E1_0001: E( 1)= -0.3800 E(BOTTOM)= -1.070 E(TOP)= 0.310 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.552050E+00 0.400852E+00 0.130222E-01 -0.280369E+00 0.506195E-01 6 6 6 1 0.202716E+00 -0.290813E+00 -0.274211E+00 -0.395954E+00 0.126975E+00 4 4 4 2 -0.473050E+00 0.458827E-03 0.124820E+00 0.338136E+00 0.244786E-01 3 3 3 3 -0.274609E+00 0.901642E-03 0.458002E+00 0.581282E+00 0.449072E+00 1 1 1 4 0.772172E+00 0.105016E+01 -0.499938E-01 -0.275197E+00 0.341274E-02 0 0 0 5 0.871893E+00 0.159517E+01 -0.342957E-01 -0.246247E+00 0.123138E-02 0 0 0 6 0.951623E+00 0.215715E+01 -0.265805E-01 -0.228374E+00 0.631319E-03 0 0 0 7 0.102188E+01 0.274952E+01 -0.216581E-01 -0.214830E+00 0.370187E-03 0 0 0 8 0.108602E+01 0.337458E+01 -0.181898E-01 -0.203822E+00 0.235085E-03 0 0 0 9 0.114569E+01 0.403235E+01 -0.156029E-01 -0.194535E+00 0.157763E-03 0 0 0 10 0.120186E+01 0.472212E+01 -0.135981E-01 -0.186512E+00 0.110354E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.125009E+00 0.183854E+00 0.347091E+00 -0.201899E+00 0 5 0 1 0.287414E-02 -0.522275E+00 0.965340E+00 0.929543E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.10427 -4.42045 0.00000 LO COEFFICIENT: l,A,B,C 0 0.20599 0.00000 0.90967 LO COEFFICIENT: l,A,B,C 1 0.96701 0.71488 0.00000 LO COEFFICIENT: l,A,B,C 1 0.01437 0.00000 -1.01387 LO COEFFICIENT: l,A,B,C 2 0.86016 3.25988 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92790 0.55635 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 = 26 CPTIME ATPAR = 0.1 R-MT= 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.3975675 ONE/UNIT CELL VOLUME= 0.607438387E-02 LATTICE CONSTANTS ARE: 8.70000 8.70000 8.70000 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.10450 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.04025 2. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.04025 3. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.04025 4. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.04025 5. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.04025 6. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.04025 7. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.04025 8. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.04025 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.00605 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.00605 3. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.00605 4. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.00605 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00605 6. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00605 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.02177 2. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.02177 3. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.02177 4. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.02177 5. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.02177 6. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.02177 7. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.02177 8. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.02177 9. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.02177 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.02177 11. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.02177 12. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.02177 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00434 2. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00434 3. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00434 4. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00434 5. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00434 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00434 7. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00434 8. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00434 9. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00434 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00434 11. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00434 12. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00434 13. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00434 14. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00434 15. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00434 16. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00434 17. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00434 18. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00434 19. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00434 20. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00434 21. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00434 22. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00434 23. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00434 24. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00434 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00120 2. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00120 3. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00120 4. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00120 5. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00120 6. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00120 7. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00120 8. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00120 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00847 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00847 3. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= -0.00847 4. WAVE= 0 4 0 TAUP= 1.00000 WARPING= -0.00847 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= -0.00847 6. WAVE= 4 0 0 TAUP= 1.00000 WARPING= -0.00847 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00652 2. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00652 3. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00652 4. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00652 5. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00652 6. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00652 7. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00652 8. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00652 9. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00652 10. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00652 11. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00652 12. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00652 13. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00652 14. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00652 15. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00652 16. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00652 17. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00652 18. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00652 19. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00652 20. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00652 21. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00652 22. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00652 23. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00652 24. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00652 K= 0 -2 -4 IND=24 Matrix size 79 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 79 128 allocate hpanel 0.1 MB dimensions 79 128 allocate spanelus 0.1 MB dimensions 79 128 allocate slen 0.1 MB dimensions 79 128 allocate x2 0.1 MB dimensions 79 128 allocate legendre 1.0 MB dimensions 79 13 128 allocate al,bl (row) 0.0 MB dimensions 79 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 79 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 79 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.4108309 -0.3164004 -0.3164004 -0.3164004 0.5791044 0.9241583 1.0050738 1.0050738 1.0050738 1.1045890 1.1045890 1.1045890 1.1360263 1.1360263 1.1360263 1.4459906 1.4459906 1.9790110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 79 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 79 128 allocate hpanel 0.1 MB dimensions 79 128 allocate spanelus 0.1 MB dimensions 79 128 allocate slen 0.1 MB dimensions 79 128 allocate x2 0.1 MB dimensions 79 128 allocate legendre 1.0 MB dimensions 79 13 128 allocate al,bl (row) 0.0 MB dimensions 79 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 79 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 79 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.4094251 -0.3371736 -0.3184970 -0.3184970 0.6092099 0.9189024 1.0018211 1.0070874 1.0070874 1.0778103 1.0778103 1.1048754 1.1405479 1.1714960 1.1714960 1.4378007 1.4378007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 82 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.4056390 -0.3888040 -0.3246928 -0.3246928 0.6802642 0.9148946 0.9857919 1.0083080 1.0083080 1.0515212 1.0515212 1.1056871 1.1534237 1.2091579 1.2091579 1.4345050 1.4345050 1.9839087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 81 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.4002688 -0.4495327 -0.3324061 -0.3324061 0.7399703 0.9403840 0.9777001 1.0155909 1.0155909 1.0382692 1.0382692 1.1068975 1.1850221 1.2074018 1.2074018 1.4814876 1.4814876 1.9253642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 84 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 84 128 allocate hpanel 0.1 MB dimensions 84 128 allocate spanelus 0.1 MB dimensions 84 128 allocate slen 0.1 MB dimensions 84 128 allocate x2 0.1 MB dimensions 84 128 allocate legendre 1.1 MB dimensions 84 13 128 allocate al,bl (row) 0.0 MB dimensions 84 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 84 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.010 3.175 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 84 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3948617 -0.5037732 -0.3398876 -0.3398876 0.7551544 0.9493703 1.0107524 1.0145896 1.0145896 1.0446433 1.0446433 1.1083439 1.1734771 1.1734771 1.2439286 1.5717020 1.5717020 1.8923552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 81 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3907933 -0.5396411 -0.3450731 -0.3450731 0.7529748 0.9396581 1.0129211 1.0129211 1.0461047 1.0696935 1.0696935 1.1098862 1.1350432 1.1350432 1.3392158 1.6666688 1.6666688 1.8941828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 97.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 90 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.3893807 -0.5526365 -0.3474923 -0.3474923 0.7508740 0.9339932 1.0038187 1.0038187 1.0506963 1.0854804 1.0854804 1.1056387 1.1056387 1.1079865 1.3917518 1.7064270 1.7064270 1.9399838 1.9868299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 80 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.4089869 -0.3373195 -0.3227962 -0.3227962 0.6196651 0.9159285 0.9922411 1.0090527 1.0090527 1.0766234 1.0766234 1.0966283 1.1282228 1.1886389 1.1886389 1.4033752 1.4648006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 68.267 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 80 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4059489 -0.3757480 -0.3302750 -0.3269629 0.6791861 0.9074196 0.9824757 1.0136647 1.0147611 1.0566387 1.0571274 1.0942444 1.1315584 1.2286303 1.2288698 1.3747917 1.4817844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 82 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4011390 -0.4319415 -0.3392559 -0.3339716 0.7484816 0.9175434 0.9673802 1.0179183 1.0185592 1.0409425 1.0412535 1.0943970 1.1483437 1.2270262 1.2430570 1.4109684 1.5238478 1.9762720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 83 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 83 128 allocate hpanel 0.1 MB dimensions 83 128 allocate spanelus 0.1 MB dimensions 83 128 allocate slen 0.1 MB dimensions 83 128 allocate x2 0.1 MB dimensions 83 128 allocate legendre 1.1 MB dimensions 83 13 128 allocate al,bl (row) 0.0 MB dimensions 83 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 83 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 83 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3957169 -0.4862491 -0.3466436 -0.3432247 0.7767493 0.9451585 0.9720777 1.0205143 1.0283618 1.0396072 1.0417936 1.0940754 1.1831655 1.1956235 1.2220293 1.5114115 1.6045294 1.9342067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 70.859 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3911790 -0.5266806 -0.3523309 -0.3507735 0.7773972 0.9331163 1.0013929 1.0177361 1.0412713 1.0573165 1.0639649 1.0935968 1.1481262 1.1904252 1.2716686 1.6301253 1.6891164 1.9189012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 85 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 85 128 allocate hpanel 0.1 MB dimensions 85 128 allocate spanelus 0.1 MB dimensions 85 128 allocate slen 0.1 MB dimensions 85 128 allocate x2 0.1 MB dimensions 85 128 allocate legendre 1.1 MB dimensions 85 13 128 allocate al,bl (row) 0.0 MB dimensions 85 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 85 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 85 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3888676 -0.5466062 -0.3590630 -0.3513113 0.7753425 0.9245495 1.0041377 1.0104881 1.0519109 1.0706842 1.0829477 1.0886685 1.1148916 1.1672921 1.3471075 1.7127146 1.7255236 1.9480847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 83 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 83 128 allocate hpanel 0.1 MB dimensions 83 128 allocate spanelus 0.1 MB dimensions 83 128 allocate slen 0.1 MB dimensions 83 128 allocate x2 0.1 MB dimensions 83 128 allocate legendre 1.1 MB dimensions 83 13 128 allocate al,bl (row) 0.0 MB dimensions 83 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 83 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 57.179 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 83 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3893467 -0.5423531 -0.3616199 -0.3472181 0.7768005 0.9266769 1.0071338 1.0099170 1.0530028 1.0638194 1.0816971 1.0917924 1.1233459 1.1689631 1.3329480 1.6531717 1.7530753 1.9293466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 83 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 83 128 allocate hpanel 0.1 MB dimensions 83 128 allocate spanelus 0.1 MB dimensions 83 128 allocate slen 0.1 MB dimensions 83 128 allocate x2 0.1 MB dimensions 83 128 allocate legendre 1.1 MB dimensions 83 13 128 allocate al,bl (row) 0.0 MB dimensions 83 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 83 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 83 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3925395 -0.5149245 -0.3594713 -0.3401090 0.7801907 0.9362130 1.0021089 1.0122463 1.0352620 1.0468635 1.0567269 1.1001408 1.1578042 1.1949567 1.2480183 1.5459360 1.6975829 1.9217012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 82 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3975189 -0.4688704 -0.3525196 -0.3317193 0.7743417 0.9428587 0.9673675 1.0156160 1.0290667 1.0324015 1.0424693 1.0992930 1.1734270 1.2033755 1.2303738 1.4409689 1.5987292 1.9473934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4029009 -0.4135558 -0.3419225 -0.3239879 0.7278229 0.9126178 0.9749580 1.0099871 1.0225046 1.0397234 1.0483086 1.0995238 1.1477211 1.2190841 1.2473779 1.3786862 1.5114360 1.9929087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 81 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.4072557 -0.3636669 -0.3295626 -0.3192280 0.6541994 0.9122920 0.9884560 1.0044207 1.0131627 1.0595981 1.0628303 1.1010859 1.1395258 1.2036746 1.2084346 1.3964272 1.4635741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 80 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.4038570 -0.3869743 -0.3397432 -0.3397432 0.7203279 0.8931857 0.9708892 1.0197806 1.0197806 1.0551122 1.0551122 1.0781064 1.1115689 1.2812740 1.2812740 1.3201831 1.5144938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 80 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3998261 -0.4263633 -0.3498661 -0.3487462 0.7809428 0.8856794 0.9603116 1.0274620 1.0277280 1.0444830 1.0466151 1.0738585 1.1124965 1.2561241 1.3198053 1.3786677 1.5558670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 83 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 83 128 allocate hpanel 0.1 MB dimensions 83 128 allocate spanelus 0.1 MB dimensions 83 128 allocate slen 0.1 MB dimensions 83 128 allocate x2 0.1 MB dimensions 83 128 allocate legendre 1.1 MB dimensions 83 13 128 allocate al,bl (row) 0.0 MB dimensions 83 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 83 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 83 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3949218 -0.4720104 -0.3607474 -0.3583439 0.8155449 0.9128966 0.9460784 1.0287939 1.0351508 1.0386825 1.0457736 1.0740998 1.1314850 1.2078385 1.3141438 1.5000595 1.6318553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 86 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 86 128 allocate hpanel 0.1 MB dimensions 86 128 allocate spanelus 0.1 MB dimensions 86 128 allocate slen 0.1 MB dimensions 86 128 allocate x2 0.1 MB dimensions 86 128 allocate legendre 1.1 MB dimensions 86 13 128 allocate al,bl (row) 0.0 MB dimensions 86 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 86 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 86 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3904365 -0.5097937 -0.3751249 -0.3627354 0.8193198 0.9277277 0.9633896 1.0148340 1.0419672 1.0430373 1.0608859 1.0761413 1.1517483 1.1940557 1.2845460 1.6425289 1.7089932 1.9930488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 70.859 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3875561 -0.5311567 -0.3882450 -0.3616584 0.8226198 0.9151664 0.9927201 1.0155446 1.0498197 1.0520707 1.0810211 1.0872274 1.1303516 1.2561192 1.2573414 1.7280511 1.7679537 1.9406128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3871993 -0.5331351 -0.3965761 -0.3563500 0.8312045 0.9092059 1.0025376 1.0111465 1.0482838 1.0542084 1.0908853 1.0919013 1.1152331 1.2414359 1.2791342 1.6531437 1.7994900 1.9524022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3894084 -0.5159078 -0.3968637 -0.3474636 0.8414335 0.9148698 0.9956803 1.0116587 1.0385025 1.0499949 1.0763928 1.0953668 1.1417385 1.2218480 1.2499843 1.5375326 1.8121438 1.9947476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 70.859 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3935396 -0.4838023 -0.3874343 -0.3374085 0.8438364 0.9295321 0.9550513 1.0158690 1.0273813 1.0508297 1.0558734 1.0934181 1.1572530 1.1845991 1.2787348 1.4222065 1.7423535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 81 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3985001 -0.4467206 -0.3676780 -0.3287155 0.8021943 0.9123087 0.9558431 1.0160669 1.0261911 1.0365462 1.0486924 1.0944686 1.1420979 1.2086955 1.3221128 1.3244170 1.6203553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 68.267 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 80 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3967511 -0.4439276 -0.3617488 -0.3617488 0.8037123 0.8623983 0.9726721 1.0316164 1.0316164 1.0481905 1.0481905 1.0581798 1.0963493 1.2729148 1.4011532 1.4011532 1.5813737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 78 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 78 128 allocate hpanel 0.1 MB dimensions 78 128 allocate spanelus 0.1 MB dimensions 78 128 allocate slen 0.1 MB dimensions 78 128 allocate x2 0.1 MB dimensions 78 128 allocate legendre 1.0 MB dimensions 78 13 128 allocate al,bl (row) 0.0 MB dimensions 78 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 78 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 78 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3926345 -0.4739645 -0.3746392 -0.3713214 0.8124580 0.8590753 0.9880649 1.0347211 1.0408737 1.0425178 1.0547866 1.0600388 1.0996409 1.2611163 1.4318506 1.5061988 1.6436202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 80 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3886303 -0.5009650 -0.3938974 -0.3762621 0.8117517 0.8901847 0.9816404 1.0268562 1.0386182 1.0495682 1.0649830 1.0741086 1.1103993 1.2450757 1.4091829 1.6598155 1.7259620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 79 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 79 128 allocate hpanel 0.1 MB dimensions 79 128 allocate spanelus 0.1 MB dimensions 79 128 allocate slen 0.1 MB dimensions 79 128 allocate x2 0.1 MB dimensions 79 128 allocate legendre 1.0 MB dimensions 79 13 128 allocate al,bl (row) 0.0 MB dimensions 79 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 79 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 65.739 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 79 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3857754 -0.5152842 -0.4164613 -0.3758623 0.8154186 0.9414847 0.9695645 1.0181428 1.0395503 1.0542827 1.0780515 1.0829281 1.1177386 1.2443289 1.3720057 1.7447112 1.8128844 1.9389199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 82 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3849339 -0.5152887 -0.4354477 -0.3699746 0.8293778 0.9539582 0.9897524 1.0112257 1.0387849 1.0486419 1.0863860 1.0884853 1.1133179 1.2409598 1.3400450 1.6667080 1.7729284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 70.859 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3862721 -0.5048284 -0.4408807 -0.3595431 0.8531829 0.9481482 0.9951943 1.0116325 1.0348260 1.0543704 1.0873254 1.0916853 1.1249402 1.1958126 1.3211457 1.5566340 1.7793556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 79 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 79 128 allocate hpanel 0.1 MB dimensions 79 128 allocate spanelus 0.1 MB dimensions 79 128 allocate slen 0.1 MB dimensions 79 128 allocate x2 0.1 MB dimensions 79 128 allocate legendre 1.0 MB dimensions 79 13 128 allocate al,bl (row) 0.0 MB dimensions 79 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 79 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 79 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3894254 -0.4940932 -0.4227860 -0.3476037 0.8788876 0.9424613 0.9560355 1.0151432 1.0292291 1.0561227 1.0746066 1.0953777 1.1542648 1.1555239 1.3103459 1.4615859 1.8251409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 72 allocate HS 0.0 MB allocate Z 0.5 MB allocate spanel 0.1 MB dimensions 72 128 allocate hpanel 0.1 MB dimensions 72 128 allocate spanelus 0.1 MB dimensions 72 128 allocate slen 0.1 MB dimensions 72 128 allocate x2 0.1 MB dimensions 72 128 allocate legendre 0.9 MB dimensions 72 13 128 allocate al,bl (row) 0.0 MB dimensions 72 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 72 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 72 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3894908 -0.4919522 -0.3823218 -0.3823218 0.7841367 0.8329707 1.0319748 1.0352000 1.0352000 1.0428967 1.0687435 1.0687435 1.0997432 1.3347383 1.5450547 1.5450547 1.6505069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 70.859 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3863762 -0.5103328 -0.3968599 -0.3890410 0.7726940 0.8340748 1.0207234 1.0263997 1.0342369 1.0483846 1.0682233 1.0712769 1.0911157 1.3625475 1.5537123 1.6667303 1.7235133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3840218 -0.5164302 -0.4218675 -0.3893482 0.7784451 0.8736165 1.0133315 1.0207889 1.0342409 1.0505550 1.0763455 1.0775134 1.0899816 1.3479753 1.5103518 1.7608050 1.8390349 1.9428022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 70.859 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3831206 -0.5062435 -0.4528117 -0.3834615 0.7947439 0.9409953 1.0084682 1.0153945 1.0339437 1.0417703 1.0838771 1.0850877 1.0921007 1.3050224 1.4563379 1.6982449 1.7719739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 83 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 83 128 allocate hpanel 0.1 MB dimensions 83 128 allocate spanelus 0.1 MB dimensions 83 128 allocate slen 0.1 MB dimensions 83 128 allocate x2 0.1 MB dimensions 83 128 allocate legendre 1.1 MB dimensions 83 13 128 allocate al,bl (row) 0.0 MB dimensions 83 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 83 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE 83 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3839833 -0.4831897 -0.4795906 -0.3727216 0.8213882 0.9783307 1.0122835 1.0139384 1.0331958 1.0357171 1.0867499 1.0871510 1.0982062 1.2344778 1.3927785 1.6127625 1.7309577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 84 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 84 128 allocate hpanel 0.1 MB dimensions 84 128 allocate spanelus 0.1 MB dimensions 84 128 allocate slen 0.1 MB dimensions 84 128 allocate x2 0.1 MB dimensions 84 128 allocate legendre 1.1 MB dimensions 84 13 128 allocate al,bl (row) 0.0 MB dimensions 84 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 84 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE 84 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3842485 -0.5246553 -0.3974917 -0.3974917 0.7423540 0.8105860 1.0188766 1.0308863 1.0308863 1.0455256 1.0727794 1.0727794 1.0852188 1.4842157 1.6966465 1.6966465 1.7006566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 84 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 84 128 allocate hpanel 0.1 MB dimensions 84 128 allocate spanelus 0.1 MB dimensions 84 128 allocate slen 0.1 MB dimensions 84 128 allocate x2 0.1 MB dimensions 84 128 allocate legendre 1.1 MB dimensions 84 13 128 allocate al,bl (row) 0.0 MB dimensions 84 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 84 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 79.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 84 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3827622 -0.5294960 -0.4096520 -0.3992925 0.7424716 0.8199194 1.0155190 1.0283246 1.0308529 1.0468827 1.0762906 1.0771007 1.0827540 1.4941517 1.6503929 1.7781831 1.8300879 1.9694408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE 80 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3823127 -0.5206127 -0.4327702 -0.3941883 0.7639536 0.8677548 1.0202709 1.0264975 1.0333312 1.0438126 1.0811159 1.0835628 1.0863140 1.4157740 1.5695559 1.7458645 1.8277798 1.9995086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 84 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 84 128 allocate hpanel 0.1 MB dimensions 84 128 allocate spanelus 0.1 MB dimensions 84 128 allocate slen 0.1 MB dimensions 84 128 allocate x2 0.1 MB dimensions 84 128 allocate legendre 1.1 MB dimensions 84 13 128 allocate al,bl (row) 0.0 MB dimensions 84 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 84 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 79.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE 84 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.3822894 -0.5357166 -0.4027816 -0.4027816 0.7259631 0.8033072 1.0147722 1.0303193 1.0303193 1.0472822 1.0762992 1.0762992 1.0817402 1.5818377 1.7209686 1.8021411 1.8021411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4024386 -0.4093707 -0.3474467 -0.3306813 0.7427266 0.8997199 0.9678826 1.0143923 1.0241646 1.0424845 1.0500494 1.0881678 1.1279296 1.2379354 1.2859541 1.3500178 1.5287077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE 80 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3975226 -0.4547368 -0.3636250 -0.3371907 0.8045452 0.9149340 0.9512312 1.0218420 1.0301834 1.0383458 1.0463775 1.0875688 1.1412511 1.2088396 1.2963600 1.4032764 1.6180638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 70.859 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 81 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3925544 -0.4981132 -0.3748549 -0.3460215 0.8202234 0.9298260 0.9673015 1.0197268 1.0359453 1.0477333 1.0588248 1.0887955 1.1697167 1.1792688 1.2654606 1.5146680 1.7237986 1.9876929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 83 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 83 128 allocate hpanel 0.1 MB dimensions 83 128 allocate spanelus 0.1 MB dimensions 83 128 allocate slen 0.1 MB dimensions 83 128 allocate x2 0.1 MB dimensions 83 128 allocate legendre 1.1 MB dimensions 83 13 128 allocate al,bl (row) 0.0 MB dimensions 83 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 83 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE 83 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3889051 -0.5283720 -0.3814388 -0.3537989 0.8188508 0.9136178 0.9949653 1.0134421 1.0433271 1.0547251 1.0759877 1.0889787 1.1337706 1.2297949 1.2591133 1.6288240 1.7894009 1.9555531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 18.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 82 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3875481 -0.5390081 -0.3833866 -0.3568444 0.8177806 0.9076102 1.0029294 1.0116318 1.0525888 1.0553698 1.0886682 1.0940293 1.1112616 1.2222113 1.3003538 1.6837994 1.8024568 1.9285222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3957754 -0.4565480 -0.3705806 -0.3537816 0.8250231 0.8785642 0.9554094 1.0313629 1.0322029 1.0438213 1.0450413 1.0712085 1.1083351 1.2279476 1.3988745 1.4018602 1.6277929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE 81 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3912928 -0.4879878 -0.3891586 -0.3617849 0.8430656 0.9039145 0.9489390 1.0265294 1.0322478 1.0516038 1.0597082 1.0765525 1.1214070 1.1979496 1.3783601 1.5198934 1.7365390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE 80 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3875947 -0.5118346 -0.4046344 -0.3685406 0.8447868 0.9246538 0.9621072 1.0217354 1.0366349 1.0571692 1.0744229 1.0844955 1.1343912 1.1939184 1.3445584 1.6404398 1.8210201 1.9962659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 81 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3857612 -0.5223942 -0.4165987 -0.3696658 0.8528220 0.9132285 0.9899224 1.0129133 1.0452236 1.0507068 1.0867145 1.0917221 1.1191037 1.2311263 1.3135152 1.6699388 1.8667908 1.9190107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE 80 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3862396 -0.5178535 -0.4211345 -0.3641063 0.8695023 0.9048248 0.9951862 1.0149925 1.0371104 1.0570711 1.0874221 1.0973807 1.1204958 1.2177460 1.3073101 1.6178698 1.8139165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 81 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3889470 -0.5012757 -0.4143493 -0.3544457 0.8865810 0.9070783 0.9639338 1.0182545 1.0278718 1.0575077 1.0743500 1.0945520 1.1447462 1.1582061 1.3256070 1.5136665 1.8250301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 82 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3930836 -0.4786714 -0.3935731 -0.3442339 0.8733254 0.9170701 0.9277001 1.0212473 1.0246041 1.0523159 1.0558227 1.0887080 1.1361073 1.1761315 1.3441254 1.4136728 1.7467783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 77 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 77 128 allocate hpanel 0.1 MB dimensions 77 128 allocate spanelus 0.1 MB dimensions 77 128 allocate slen 0.1 MB dimensions 77 128 allocate x2 0.1 MB dimensions 77 128 allocate legendre 1.0 MB dimensions 77 13 128 allocate al,bl (row) 0.0 MB dimensions 77 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 77 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE 77 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3889987 -0.4947355 -0.3923169 -0.3785069 0.8093597 0.8551627 0.9979348 1.0333184 1.0354942 1.0526546 1.0653261 1.0724668 1.0984682 1.2716985 1.5073229 1.5442495 1.7326553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 81 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3858378 -0.5081964 -0.4138295 -0.3853545 0.8132816 0.8857640 0.9866876 1.0222030 1.0358783 1.0577447 1.0732718 1.0785446 1.0980946 1.2614858 1.4776457 1.6593144 1.8350497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 79 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 79 128 allocate hpanel 0.1 MB dimensions 79 128 allocate spanelus 0.1 MB dimensions 79 128 allocate slen 0.1 MB dimensions 79 128 allocate x2 0.1 MB dimensions 79 128 allocate legendre 1.0 MB dimensions 79 13 128 allocate al,bl (row) 0.0 MB dimensions 79 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 79 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE 79 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3839531 -0.5086248 -0.4389509 -0.3852586 0.8226662 0.9431676 0.9773108 1.0161501 1.0414255 1.0500291 1.0839400 1.0875366 1.1051035 1.2490411 1.4233526 1.6909305 1.8889866 1.9528282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE 80 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3839438 -0.4980269 -0.4592149 -0.3781302 0.8414631 0.9669994 0.9907488 1.0088136 1.0344924 1.0523120 1.0868351 1.1029041 1.1054485 1.2155208 1.3795936 1.6423989 1.7815756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3857887 -0.4961864 -0.4499994 -0.3666254 0.8686479 0.9546560 0.9723596 1.0199564 1.0214232 1.0634385 1.0850577 1.1046198 1.1192293 1.1616547 1.3619810 1.5632040 1.7887695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE 80 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3840371 -0.5196695 -0.4077123 -0.3974675 0.7686959 0.8374281 1.0184426 1.0233547 1.0361396 1.0517719 1.0750219 1.0779554 1.0890206 1.3889304 1.6011657 1.6989867 1.8303658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 80 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3826615 -0.5162325 -0.4306595 -0.3985793 0.7856736 0.8762363 1.0097869 1.0175813 1.0403548 1.0471501 1.0826546 1.0845162 1.0874932 1.3587498 1.5262001 1.7517011 1.9151921 1.9534510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE 80 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3826317 -0.4995285 -0.4597841 -0.3911046 0.8102585 0.9428821 1.0024335 1.0082326 1.0371026 1.0455228 1.0878584 1.0898228 1.0939323 1.2885687 1.4430514 1.7140331 1.8018178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 84 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 84 128 allocate hpanel 0.1 MB dimensions 84 128 allocate spanelus 0.1 MB dimensions 84 128 allocate slen 0.1 MB dimensions 84 128 allocate x2 0.1 MB dimensions 84 128 allocate legendre 1.1 MB dimensions 84 13 128 allocate al,bl (row) 0.0 MB dimensions 84 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 84 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE 84 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3822561 -0.5281759 -0.4134780 -0.4047579 0.7526245 0.8305948 1.0139699 1.0235151 1.0351608 1.0456528 1.0782798 1.0802114 1.0815734 1.4713815 1.6141127 1.8033549 1.8936181 1.9725222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE 82 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3876451 -0.4985932 -0.4180108 -0.3709248 0.8729720 0.9113358 0.9433140 1.0224567 1.0287169 1.0635414 1.0730925 1.0865254 1.1137803 1.1761700 1.4270801 1.5467319 1.8339059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 80 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3849374 -0.5031949 -0.4389358 -0.3806832 0.8771841 0.9272764 0.9618013 1.0136769 1.0369345 1.0595672 1.0850581 1.0963875 1.1240349 1.1735156 1.3984554 1.6340545 1.8401088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 82 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3839685 -0.5041396 -0.4469481 -0.3850651 0.8768654 0.9234395 0.9882582 1.0028249 1.0436293 1.0444288 1.0865106 1.1054765 1.1213760 1.1918048 1.3695397 1.6572124 1.9043659 1.9639681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3836420 -0.5059871 -0.4348722 -0.3971420 0.8362662 0.9043632 0.9789089 1.0136153 1.0392580 1.0551012 1.0842880 1.0870052 1.0971186 1.2472161 1.4731688 1.7003828 1.8758469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 80 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 80 128 allocate hpanel 0.1 MB dimensions 80 128 allocate spanelus 0.1 MB dimensions 80 128 allocate slen 0.1 MB dimensions 80 128 allocate x2 0.1 MB dimensions 80 128 allocate legendre 1.0 MB dimensions 80 13 128 allocate al,bl (row) 0.0 MB dimensions 80 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 80 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE 80 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3826288 -0.4933252 -0.4586167 -0.4013728 0.8563898 0.9496322 0.9708689 0.9989219 1.0453979 1.0467205 1.0853914 1.0966838 1.1192723 1.2174597 1.4015191 1.7416726 1.9192339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 81 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 81 128 allocate hpanel 0.1 MB dimensions 81 128 allocate spanelus 0.1 MB dimensions 81 128 allocate slen 0.1 MB dimensions 81 128 allocate x2 0.1 MB dimensions 81 128 allocate legendre 1.0 MB dimensions 81 13 128 allocate al,bl (row) 0.0 MB dimensions 81 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 81 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE 81 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3831253 -0.4854118 -0.4686518 -0.3941713 0.8729088 0.9566772 0.9722730 0.9936190 1.0380948 1.0533837 1.0855341 1.0986727 1.1450496 1.1644840 1.3875377 1.7041670 1.8365527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 73.516 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 82 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3821827 -0.5067070 -0.4409677 -0.4086938 0.8214654 0.9010009 0.9963591 1.0047790 1.0428238 1.0463338 1.0832614 1.0873013 1.0960356 1.3048345 1.4472913 1.8060332 1.9728430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 76 allocate HS 0.0 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 76 128 allocate hpanel 0.1 MB dimensions 76 128 allocate spanelus 0.1 MB dimensions 76 128 allocate slen 0.1 MB dimensions 76 128 allocate x2 0.1 MB dimensions 76 128 allocate legendre 1.0 MB dimensions 76 13 128 allocate al,bl (row) 0.0 MB dimensions 76 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 76 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE 76 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3820926 -0.4749929 -0.4749929 -0.4104816 0.8784726 0.9682863 0.9711678 0.9711678 1.0514440 1.0514440 1.0889551 1.1011937 1.1663070 1.1663070 1.3737293 1.8100687 1.9798317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> TOTAL CPU TIME: 0.1 (INIT = 0.1 + K-POINTS = 0.0) > SUM OF WALL CLOCK TIMES: 0.1 (INIT = 0.1 + K-POINTS = 0.0) Maximum WALL clock time: 1.26890206336975 Maximum CPU time: 1.22000000000000