PuN-PM 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 9.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.10789 0.10789 0.10789 0.10789 -0.10789 0.10789 0.10789 0.10789 -0.10789 0.00000 4.63455 4.63455 4.63455 0.00000 4.63455 4.63455 4.63455 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4285 E(BOTTOM)= -2.758 E(TOP)= -2.099 LOCAL ORBITAL :E1_0001: E( 1)= -0.3360 E(BOTTOM)= -1.106 E(TOP)= 0.434 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7450 E(BOTTOM)= 0.745 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.7050 E(BOTTOM)= 0.705 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.559590E+00 0.470567E+00 0.335041E-01 -0.271980E+00 0.562853E-01 6 6 6 1 0.215522E+00 -0.320580E+00 -0.260551E+00 -0.391836E+00 0.105747E+00 4 4 4 2 -0.493396E+00 0.132827E-02 0.120776E+00 0.340132E+00 0.211354E-01 3 3 3 3 -0.286171E+00 0.210660E-02 0.442123E+00 0.583829E+00 0.385691E+00 1 1 1 4 0.798354E+00 0.110687E+01 -0.500204E-01 -0.279739E+00 0.321058E-02 0 0 0 5 0.903019E+00 0.168890E+01 -0.340607E-01 -0.249701E+00 0.113374E-02 0 0 0 6 0.986150E+00 0.228735E+01 -0.263423E-01 -0.231413E+00 0.577753E-03 0 0 0 7 0.105925E+01 0.291762E+01 -0.214423E-01 -0.217615E+00 0.337751E-03 0 0 0 8 0.112592E+01 0.358240E+01 -0.179985E-01 -0.206425E+00 0.214080E-03 0 0 0 9 0.118791E+01 0.428180E+01 -0.154338E-01 -0.196999E+00 0.143470E-03 0 0 0 10 0.124623E+01 0.501514E+01 -0.134484E-01 -0.188864E+00 0.100244E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.138716E+00 0.205124E+00 0.392900E+00 -0.211327E+00 0 5 0 1 0.386905E-01 -0.540914E+00 0.975107E+00 0.720777E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.24469 -4.08691 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22117 0.00000 0.89220 LO COEFFICIENT: l,A,B,C 1 0.96567 0.79879 0.00000 LO COEFFICIENT: l,A,B,C 1 0.21736 0.00000 -1.21079 LO COEFFICIENT: l,A,B,C 2 0.85979 3.51244 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92784 0.60056 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 :E0_0002: E( 0)= -0.0060 E(BOTTOM)= -0.616 E(TOP)= 0.604 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.241883E+00 0.288308E+00 0.365626E+00 0.442161E+00 0.188007E+00 1 1 1 1 0.450606E+00 -0.270761E-01 -0.271892E+00 -0.454960E+00 0.118036E+00 0 0 0 2 0.789060E+00 0.647785E+00 -0.731572E-01 -0.329193E+00 0.562544E-02 0 0 0 3 0.921054E+00 0.122189E+01 -0.477522E-01 -0.293909E+00 0.189543E-02 0 0 0 4 0.102737E+01 0.185431E+01 -0.353871E-01 -0.270566E+00 0.880004E-03 0 0 0 5 0.112114E+01 0.255042E+01 -0.278149E-01 -0.252678E+00 0.474308E-03 0 0 0 6 0.120664E+01 0.330769E+01 -0.226809E-01 -0.238148E+00 0.280545E-03 0 0 0 7 0.128600E+01 0.412265E+01 -0.189812E-01 -0.225958E+00 0.177222E-03 0 0 0 8 0.136048E+01 0.499200E+01 -0.162006E-01 -0.215506E+00 0.117682E-03 0 0 0 9 0.143093E+01 0.591280E+01 -0.140438E-01 -0.206400E+00 0.812993E-04 0 0 0 10 0.149797E+01 0.688248E+01 -0.123290E-01 -0.198365E+00 0.580088E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.133899E-02 0.511515E+00 0.958408E+00 0.123682E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.96124 0.63591 0.00000 LO COEFFICIENT: l,A,B,C 0 0.00557 0.00000 -1.00533 LO COEFFICIENT: l,A,B,C 1 0.86901 1.44020 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 2 = 26 CPTIME ATPAR = 0.2 R-MT= 2.4400000 2.1700000 FRACTIONAL VOLUME WITHIN MT= 0.3056356 0.2149877 ONE/UNIT CELL VOLUME= 0.502279997E-02 LATTICE CONSTANTS ARE: 9.26911 9.26911 9.26911 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.11423 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00633 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.00633 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00633 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.00633 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00633 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00633 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.00633 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.00633 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.05318 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.05318 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.05318 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.05318 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.05318 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.05318 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01528 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01528 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01528 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01528 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01528 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01528 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01528 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01528 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01528 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01528 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01528 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01528 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00886 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00886 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00886 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00886 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00886 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00886 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00886 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00886 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00886 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00886 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00886 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00886 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00886 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00886 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00886 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00886 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00886 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00886 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00886 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00886 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00886 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00886 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00886 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00886 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00777 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00777 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00777 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00777 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00777 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00777 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00777 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00777 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00904 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00904 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00904 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00904 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00904 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00904 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00896 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00896 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00896 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00896 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00896 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00896 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00896 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00896 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00896 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00896 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00896 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00896 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00896 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00896 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00896 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00896 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00896 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00896 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00896 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00896 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00896 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00896 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00896 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00896 K= 0 -2 -4 IND=24 Matrix size 284 allocate HS 0.6 MB allocate Z 3.3 MB allocate spanel 0.3 MB dimensions 284 128 allocate hpanel 0.3 MB dimensions 284 128 allocate spanelus 0.3 MB dimensions 284 128 allocate slen 0.3 MB dimensions 284 128 allocate x2 0.3 MB dimensions 284 128 allocate legendre 3.6 MB dimensions 284 13 128 allocate al,bl (row) 0.1 MB dimensions 284 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 284 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2290.630 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 3054.174 Mflops 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 284 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.3913931 -0.3369929 -0.3369929 -0.3369929 -0.0633316 0.7861354 0.7861354 0.7861354 0.9637732 1.0791414 1.0791414 1.0791414 1.1431173 1.1431173 1.1431173 1.1754470 1.2027168 1.2027168 1.2027168 1.3593792 1.3593792 1.8815401 2.9935565 2.9935565 2.9935565 3.0346851 3.0346851 3.0346851 3.3400503 3.3400503 3.3923683 3.5449306 3.5449306 3.5449306 4.0142005 4.0142005 4.0142005 4.1409687 4.1409687 4.5887646 4.5887646 4.5887646 4.6500881 4.6500881 4.6500881 4.6595574 4.8592479 4.8592479 4.8592479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 281 allocate HS 0.6 MB allocate Z 3.2 MB allocate spanel 0.3 MB dimensions 281 128 allocate hpanel 0.3 MB dimensions 281 128 allocate spanelus 0.3 MB dimensions 281 128 allocate slen 0.3 MB dimensions 281 128 allocate x2 0.3 MB dimensions 281 128 allocate legendre 3.6 MB dimensions 281 13 128 allocate al,bl (row) 0.1 MB dimensions 281 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 281 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1479.203 Mflops 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 281 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3906676 -0.3592135 -0.3379205 -0.3379205 -0.0401449 0.7671407 0.7799204 0.7799204 0.9605098 1.0649479 1.0649479 1.0793145 1.1222523 1.1495463 1.1495463 1.1930161 1.1970367 1.1970367 1.2436392 1.4050724 1.4050724 1.9109563 2.7990536 2.8954419 2.8954419 3.0917132 3.0917132 3.1529397 3.3024031 3.3024031 3.4131746 3.5209697 3.5209697 3.5578960 4.0049765 4.0660940 4.0660940 4.1849429 4.1849429 4.5655465 4.5655465 4.5883031 4.5940678 4.6242442 4.6242442 4.7246892 4.7850817 4.7850817 4.8006403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 275 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 275 128 allocate hpanel 0.3 MB dimensions 275 128 allocate spanelus 0.3 MB dimensions 275 128 allocate slen 0.3 MB dimensions 275 128 allocate x2 0.3 MB dimensions 275 128 allocate legendre 3.5 MB dimensions 275 13 128 allocate al,bl (row) 0.1 MB dimensions 275 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 275 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2079.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2772.917 Mflops Seclr4(Backtransform (CPU)) : 0.010 92.641 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 275 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3886775 -0.4077361 -0.3404350 -0.3404350 0.0109742 0.7209686 0.7631697 0.7631697 0.9565222 1.0443084 1.0443084 1.0797831 1.0972760 1.1205163 1.1205163 1.2429446 1.2429446 1.2441589 1.3130070 1.5011694 1.5011694 1.9959765 2.5857791 2.7341653 2.7341653 3.1417124 3.1417124 3.1477462 3.2352189 3.2352189 3.3351110 3.4592028 3.4592028 3.7732836 3.9810538 4.1444458 4.1444458 4.2523732 4.2523732 4.3817162 4.5546150 4.5546150 4.5709130 4.5709130 4.5893836 4.6072756 4.6996280 4.6996280 4.8499540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.674 Mflops 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 269 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3859391 -0.4592042 -0.3438268 -0.3438268 0.0660229 0.6657695 0.7409967 0.7409967 0.9614248 1.0283909 1.0283909 1.0804414 1.0828713 1.0917322 1.0917322 1.2901887 1.3128310 1.3128310 1.4044049 1.6154727 1.6154727 2.1192319 2.4086872 2.5506363 2.5506363 2.9913100 3.1121808 3.1121808 3.2198696 3.2198696 3.3356504 3.4201837 3.4201837 3.9512744 4.0324097 4.0746375 4.0746375 4.0770905 4.2693305 4.2693305 4.4402546 4.4977380 4.4977380 4.6230261 4.6882797 4.6882797 4.7331938 4.7331938 4.9495259 4.9943345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.763 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 263 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3831774 -0.5016382 -0.3471681 -0.3471681 0.1124182 0.6154380 0.7197904 0.7197904 0.9767089 1.0175858 1.0175858 1.0735369 1.0735369 1.0754265 1.0811594 1.3214652 1.3878677 1.3878677 1.5061792 1.7341895 1.7341895 2.1709331 2.3724099 2.3724099 2.3757318 2.8107508 3.0091323 3.0091323 3.2632442 3.2632442 3.3529791 3.4225929 3.4225929 3.7823541 3.9250324 3.9496058 3.9496058 4.1457731 4.2054028 4.2054028 4.4449290 4.4449290 4.4833172 4.6352070 4.8467642 4.8467642 4.8515988 4.8515988 4.9395276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.740 Mflops 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 266 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3811405 -0.5290832 -0.3495836 -0.3495836 0.1433697 0.5801153 0.7048984 0.7048984 0.9938050 1.0112511 1.0112511 1.0640089 1.0640089 1.0721713 1.0816431 1.3412804 1.4503052 1.4503052 1.5899395 1.8429732 1.8429732 2.1031502 2.2226250 2.2226250 2.5056668 2.6885128 2.9235274 2.9235274 3.2911373 3.3017137 3.3017137 3.4443013 3.4443013 3.6250211 3.8465832 3.8465832 3.9066572 4.0786480 4.1401996 4.1401996 4.4110406 4.4110406 4.6431384 4.6760372 4.8975953 4.8975953 4.9099847 4.9508961 4.9508961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 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 267 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.3803917 -0.5385440 -0.3504615 -0.3504615 0.1543322 0.5673062 0.6995825 0.6995825 1.0012292 1.0091774 1.0091774 1.0611184 1.0611184 1.0713351 1.0818045 1.3485938 1.4757353 1.4757353 1.6229889 1.9003927 1.9003927 2.0743772 2.1501243 2.1501243 2.5415260 2.6892720 2.8904094 2.8904094 3.2103507 3.3175100 3.3175100 3.4574070 3.4574070 3.6021219 3.8051886 3.8051886 3.9001904 4.0419692 4.1143132 4.1143132 4.3994740 4.3994740 4.6454699 4.7591925 4.9008704 4.9020832 4.9020832 4.9926067 4.9926067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 283 allocate HS 0.6 MB allocate Z 3.2 MB allocate spanel 0.3 MB dimensions 283 128 allocate hpanel 0.3 MB dimensions 283 128 allocate spanelus 0.3 MB dimensions 283 128 allocate slen 0.3 MB dimensions 283 128 allocate x2 0.3 MB dimensions 283 128 allocate legendre 3.6 MB dimensions 283 13 128 allocate al,bl (row) 0.1 MB dimensions 283 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 283 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2266.519 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1511.012 Mflops 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 283 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3904286 -0.3601452 -0.3411294 -0.3411294 -0.0339073 0.7467774 0.7876485 0.7876485 0.9586230 1.0638061 1.0638061 1.0732029 1.1324717 1.1471638 1.1511903 1.1511903 1.2121287 1.2387784 1.2387784 1.3732694 1.4556196 1.9200755 2.8118936 2.8118936 2.8931383 3.0444018 3.1680221 3.1680221 3.2585562 3.2609396 3.4154334 3.5405052 3.5405052 3.5780964 4.0329234 4.0329234 4.0615685 4.1778592 4.2180249 4.5552126 4.5552126 4.5629762 4.5736144 4.6286646 4.6286646 4.7279170 4.7498758 4.8282700 4.8282700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 274 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 274 128 allocate hpanel 0.3 MB dimensions 274 128 allocate spanelus 0.3 MB dimensions 274 128 allocate slen 0.3 MB dimensions 274 128 allocate x2 0.3 MB dimensions 274 128 allocate legendre 3.5 MB dimensions 274 13 128 allocate al,bl (row) 0.1 MB dimensions 274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 274 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1371.388 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 274 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3888673 -0.3960296 -0.3455865 -0.3427341 0.0036285 0.7103432 0.7778696 0.7830436 0.9530802 1.0477377 1.0489065 1.0717106 1.1076352 1.1166621 1.1409627 1.1784806 1.2568524 1.2784199 1.2917193 1.4283305 1.5460187 1.9851781 2.6227768 2.6857817 2.8588723 3.0011243 3.1259649 3.1817055 3.2182275 3.2228599 3.3668503 3.4935898 3.5914645 3.7037826 3.9986217 4.0596589 4.1224173 4.2676565 4.2845991 4.4414615 4.4959827 4.4996171 4.5440707 4.5620490 4.6147425 4.6592397 4.7269380 4.7929352 4.8871881 4.9648052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 620.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.642 Mflops 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 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3863877 -0.4437105 -0.3500700 -0.3450950 0.0510950 0.6714493 0.7533692 0.7675478 0.9539655 1.0322867 1.0335371 1.0716466 1.0878641 1.0899652 1.1136145 1.2198485 1.3304028 1.3409847 1.3641888 1.5298054 1.6495561 2.0965795 2.4287585 2.5265556 2.7238151 2.9900856 3.0037545 3.1385576 3.1466026 3.2313237 3.3295823 3.4227040 3.6268270 3.9333380 3.9401205 4.0103819 4.1244843 4.1803926 4.3183913 4.3644339 4.3647555 4.4883746 4.5224995 4.5396187 4.6270424 4.6598382 4.7191861 4.7895261 4.8929460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.642 Mflops 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 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3836418 -0.4869302 -0.3533942 -0.3493590 0.0938727 0.6343654 0.7292059 0.7460618 0.9665457 1.0210329 1.0218889 1.0700428 1.0713366 1.0778478 1.0923559 1.2661742 1.3821900 1.4120646 1.4715883 1.6498259 1.7516474 2.1816335 2.3265822 2.3647622 2.5487643 2.8415757 2.9775066 3.0608329 3.1043554 3.2459178 3.3483955 3.3955867 3.5990431 3.8547501 3.8615704 3.9470729 4.0359595 4.1496028 4.2897856 4.3206127 4.3366254 4.4346447 4.4599896 4.6357542 4.6943231 4.7071503 4.8423022 4.8968985 4.9339163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1839.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2453.299 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 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3813678 -0.5179384 -0.3547110 -0.3543871 0.1248023 0.6039973 0.7152114 0.7249070 0.9854250 1.0137205 1.0142615 1.0615408 1.0652885 1.0727724 1.0832615 1.3103924 1.4169155 1.4694498 1.5811649 1.7751071 1.8395596 2.0987107 2.2296324 2.3338793 2.4975743 2.7193028 2.8955007 2.9618329 3.1677520 3.2873008 3.3447646 3.3834623 3.5099048 3.6222609 3.8086107 3.9300243 3.9352187 4.1372067 4.2236175 4.2983812 4.2985793 4.3887380 4.5867874 4.6727429 4.7255003 4.7830626 4.9440329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 Mflops 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 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3801902 -0.5327550 -0.3587619 -0.3536959 0.1404263 0.5866653 0.7094288 0.7139900 0.9995473 1.0094587 1.0102402 1.0580658 1.0612604 1.0710001 1.0809377 1.3426220 1.4337823 1.4880421 1.6519088 1.8768411 1.8961153 2.0292329 2.1606516 2.2259383 2.5617642 2.6982036 2.8678501 2.8895516 3.1982328 3.3022724 3.3039859 3.3933114 3.4263234 3.5381207 3.7893247 3.8657031 3.9611361 4.0833366 4.1653800 4.2776773 4.2949859 4.3603716 4.6278270 4.6769409 4.8008745 4.8637258 4.9337166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 627.370 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.740 Mflops 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 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3804370 -0.5297699 -0.3612653 -0.3506068 0.1388504 0.5873075 0.7029682 0.7243338 0.9979752 1.0094868 1.0107094 1.0602297 1.0613943 1.0714341 1.0803161 1.3450558 1.4415539 1.4564191 1.6363171 1.8598036 1.8837013 2.0441835 2.2089657 2.2231023 2.5515579 2.6910718 2.8730967 2.9042807 3.2081349 3.2425697 3.3485443 3.3829606 3.4585184 3.5776964 3.7747249 3.8733088 3.9561743 4.0916625 4.1844195 4.2793511 4.3145424 4.3544357 4.5940749 4.6802627 4.7924836 4.8579733 4.8905246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2595.348 Mflops 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 269 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3820391 -0.5093889 -0.3611489 -0.3462289 0.1196015 0.6070547 0.7067954 0.7430361 0.9815546 1.0152342 1.0152614 1.0662828 1.0684361 1.0742960 1.0806989 1.3220941 1.3907212 1.4313367 1.5473270 1.7522495 1.8112234 2.1231195 2.2802571 2.3808660 2.4549007 2.7518622 2.9165444 2.9948824 3.1685129 3.1879558 3.3389850 3.5050733 3.5055464 3.7105666 3.7997269 3.9336409 3.9506156 4.1518769 4.2538717 4.2991022 4.3555749 4.3711260 4.5046846 4.6571870 4.6839962 4.7818035 4.8424420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 641.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.255 Mflops 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 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3845519 -0.4741319 -0.3582451 -0.3417057 0.0843632 0.6427409 0.7202012 0.7649557 0.9639204 1.0237517 1.0241477 1.0729566 1.0806140 1.0843500 1.0866712 1.2910578 1.3151050 1.3907731 1.4346089 1.6333863 1.7089181 2.1724310 2.3012188 2.4907233 2.5723688 2.8984026 2.9947242 3.1051432 3.1062929 3.1622317 3.3100270 3.5178646 3.5764614 3.8810268 3.9667142 4.0124074 4.0124239 4.1327537 4.2696241 4.3206803 4.3852669 4.4114539 4.4790286 4.5400512 4.6769396 4.7125727 4.7730293 4.8743589 4.9146273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 627.370 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.740 Mflops 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 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3872901 -0.4293364 -0.3528900 -0.3382617 0.0379209 0.6879573 0.7403617 0.7828806 0.9550018 1.0355945 1.0374512 1.0750375 1.0938994 1.1051648 1.1072896 1.2453591 1.2611473 1.3272896 1.3309326 1.5229274 1.5974511 2.0567774 2.4550852 2.6340624 2.7730755 3.0078258 3.0375452 3.1356269 3.1771298 3.2254332 3.2795841 3.5225870 3.5888289 3.8602400 3.9685380 4.0722424 4.1004841 4.2866844 4.3121189 4.3189473 4.4127071 4.4743793 4.4782754 4.5793412 4.6103858 4.6879541 4.7436455 4.7452623 4.8202367 4.9695917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 274 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 274 128 allocate hpanel 0.3 MB dimensions 274 128 allocate spanelus 0.3 MB dimensions 274 128 allocate slen 0.3 MB dimensions 274 128 allocate x2 0.3 MB dimensions 274 128 allocate legendre 3.5 MB dimensions 274 13 128 allocate al,bl (row) 0.1 MB dimensions 274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 274 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1371.388 Mflops 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 274 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3895232 -0.3853695 -0.3454651 -0.3368650 -0.0097116 0.7339899 0.7623465 0.7886691 0.9564968 1.0508081 1.0537003 1.0764994 1.1137143 1.1235856 1.1399788 1.1919125 1.2410562 1.2426273 1.2687305 1.4352579 1.4910052 1.9584249 2.6522736 2.7621152 2.9484013 2.9654526 3.1040065 3.2348933 3.2363651 3.2678028 3.3253767 3.5244506 3.5708664 3.6322729 4.0283023 4.0422243 4.1156614 4.2344824 4.2676810 4.4789680 4.5289328 4.5487931 4.5669121 4.5768469 4.6086656 4.7071859 4.7296655 4.7666189 4.8251353 4.9065447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 634.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 Mflops 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 267 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3878106 -0.4044267 -0.3522336 -0.3522336 0.0169331 0.6864227 0.7935020 0.7935020 0.9435763 1.0465566 1.0465566 1.0590732 1.0977852 1.1091038 1.1563282 1.1563282 1.2683073 1.3316797 1.3316797 1.4101444 1.6221322 2.0266149 2.6111007 2.6111007 2.7045877 3.0267860 3.0720716 3.1003631 3.2059445 3.2059445 3.4401583 3.5381186 3.5381186 3.8180978 4.0379776 4.0515934 4.0515934 4.2329854 4.2840569 4.3875073 4.4839685 4.4839685 4.5058153 4.5884992 4.5884992 4.6374499 4.8513689 4.8563199 4.8563199 4.9109513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.650 Mflops 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 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3857807 -0.4352636 -0.3585662 -0.3568863 0.0407636 0.6718681 0.7857221 0.7913556 0.9378798 1.0360816 1.0381169 1.0565562 1.0777636 1.0931760 1.1432006 1.1697256 1.3297164 1.3883319 1.3911520 1.4689492 1.7048930 2.1168693 2.4385326 2.4959137 2.6678066 2.9459650 3.0114392 3.0463606 3.1579151 3.1601661 3.3762184 3.5261202 3.7084869 3.9026975 3.9207426 3.9878951 4.1315916 4.1460925 4.2546649 4.3414653 4.4159566 4.4392228 4.5060164 4.5747370 4.6310904 4.6835809 4.7970646 4.8235484 4.8881484 4.9659775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1798.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2397.964 Mflops Seclr4(Backtransform (CPU)) : 0.010 84.089 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3833098 -0.4709233 -0.3629562 -0.3624356 0.0657284 0.6654438 0.7632559 0.7777871 0.9455561 1.0253398 1.0290289 1.0573794 1.0627510 1.0803246 1.1176209 1.1972939 1.4155080 1.4510831 1.4577344 1.5719952 1.7808353 2.2020119 2.3012636 2.3607999 2.6241513 2.8683948 2.9135158 3.0486203 3.0688157 3.0717821 3.3661253 3.5107822 3.7292011 3.7932027 3.8991111 4.0020187 4.0655182 4.1031653 4.1354680 4.3456534 4.3602417 4.4414840 4.5305358 4.5651804 4.6696568 4.7936824 4.8161718 4.8564490 4.9731729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.305 Mflops 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 261 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3810578 -0.4998120 -0.3707249 -0.3643217 0.0873658 0.6564575 0.7477583 0.7573927 0.9653590 1.0175839 1.0216852 1.0540954 1.0579658 1.0730395 1.0970349 1.2352533 1.4413489 1.5097705 1.5643595 1.6960358 1.8448915 2.0832650 2.2448883 2.3835716 2.5857815 2.7425176 2.8359175 2.9557654 3.0919411 3.1065029 3.3781457 3.4676557 3.5392000 3.6669927 3.7099466 4.0139171 4.0443609 4.1320048 4.1434721 4.2962576 4.4097254 4.5019577 4.5247281 4.6045988 4.6298173 4.8352533 4.8505536 4.9491153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 627.370 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.740 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 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3796384 -0.5165493 -0.3796241 -0.3623298 0.1039136 0.6389736 0.7360961 0.7516429 0.9870270 1.0130244 1.0153377 1.0508916 1.0579211 1.0699084 1.0848823 1.2846026 1.4253432 1.5223077 1.6651379 1.8162159 1.9012882 1.9749862 2.1894384 2.3430030 2.6092745 2.7320757 2.7835187 2.8604633 3.1601735 3.1853161 3.3407714 3.3757265 3.3812475 3.5275097 3.6903354 3.9650097 4.0044250 4.1102826 4.2224541 4.2627921 4.3625973 4.4994857 4.5565242 4.6722743 4.7342845 4.8239324 4.8606885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 Mflops 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 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3794435 -0.5190001 -0.3861719 -0.3574512 0.1134782 0.6229903 0.7190820 0.7672971 1.0012076 1.0063518 1.0118784 1.0526971 1.0587789 1.0697953 1.0790146 1.3387170 1.3912972 1.4864491 1.6649813 1.8813593 1.9227014 1.9650638 2.2383998 2.2578838 2.6067928 2.7422373 2.8018615 2.8246073 3.1147138 3.2112587 3.3221216 3.3513062 3.3934785 3.5494472 3.6785706 3.9425059 4.0182050 4.0925920 4.2201699 4.2482855 4.3574630 4.4579515 4.5409675 4.7309252 4.7412411 4.8050795 4.9047147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.674 Mflops 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 269 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3805275 -0.5075231 -0.3877655 -0.3508969 0.1128417 0.6179059 0.7099242 0.7847915 0.9886137 1.0113215 1.0142093 1.0595678 1.0619916 1.0729002 1.0769577 1.3360887 1.4037848 1.4201907 1.5747521 1.8471807 1.8649976 2.0349537 2.2711615 2.3862156 2.5647332 2.7207352 2.7897753 2.9049195 3.0423225 3.1308181 3.3575671 3.4702896 3.5517753 3.6548167 3.6799755 3.9771033 4.0457809 4.1165324 4.1527454 4.2554941 4.3287904 4.4719170 4.5089048 4.6212953 4.7309455 4.7922624 4.8960558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.674 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 269 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3825896 -0.4849696 -0.3825798 -0.3443843 0.0987839 0.6277597 0.7105836 0.7966532 0.9698295 1.0187305 1.0198658 1.0668204 1.0710880 1.0799004 1.0799519 1.3087548 1.3478075 1.4041052 1.4843827 1.7198842 1.7959443 2.1372951 2.2674679 2.5212763 2.5815240 2.8005356 2.8052808 2.9901648 3.0392268 3.0737815 3.3401725 3.5646792 3.6906858 3.7768179 3.8999185 4.0314278 4.0379351 4.1197442 4.1650598 4.2697620 4.2916929 4.2991080 4.4618005 4.6233830 4.7405182 4.7608128 4.8189199 4.9629216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2370.611 Mflops 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 261 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3850654 -0.4567087 -0.3700379 -0.3397204 0.0715504 0.6524899 0.7213371 0.7969925 0.9576208 1.0266417 1.0282360 1.0702588 1.0861063 1.0892793 1.0915772 1.2853804 1.2883872 1.3547357 1.4145676 1.6035108 1.7005530 2.1587488 2.2816925 2.5782236 2.7840167 2.8166308 2.9211198 3.0411394 3.0773745 3.1536322 3.3055130 3.5586734 3.8361723 3.8425047 3.9415669 4.0544935 4.0642366 4.1829555 4.2191520 4.2608734 4.3125775 4.3666976 4.3871237 4.6316324 4.6658078 4.7812301 4.7924036 4.7958149 4.9132211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 259 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 259 128 allocate hpanel 0.3 MB dimensions 259 128 allocate spanelus 0.3 MB dimensions 259 128 allocate slen 0.3 MB dimensions 259 128 allocate x2 0.3 MB dimensions 259 128 allocate legendre 3.3 MB dimensions 259 13 128 allocate al,bl (row) 0.1 MB dimensions 259 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 259 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1737.398 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2316.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 83.851 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 259 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3842758 -0.4430043 -0.3669592 -0.3669592 0.0340839 0.6863129 0.8047911 0.8047911 0.9211295 1.0389601 1.0389601 1.0431121 1.0631645 1.0867155 1.1595431 1.1595431 1.3391942 1.4531687 1.4531687 1.4598417 1.7591723 2.1834959 2.4414660 2.4414660 2.4522595 2.9254470 2.9348122 3.0975073 3.0975073 3.1113977 3.4927965 3.5654470 3.5654470 3.9455094 3.9821579 4.0174863 4.0174863 4.0721748 4.1817116 4.3330034 4.3330034 4.4458644 4.5714836 4.6694754 4.7032798 4.7032798 4.7097306 4.7664125 4.9779112 4.9779112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1798.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.982 Mflops 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 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3822678 -0.4628858 -0.3747815 -0.3731058 0.0331425 0.7113260 0.7994809 0.8046355 0.9179637 1.0297929 1.0355688 1.0445648 1.0513353 1.0777031 1.1473286 1.1665046 1.4003387 1.5104093 1.5161420 1.5178440 1.8037156 2.2353160 2.2972206 2.3550895 2.4570497 2.8960345 2.9279187 3.0005057 3.0186512 3.0538677 3.4249980 3.5842213 3.7538243 3.7901700 3.8276329 3.9063380 4.0783959 4.1130294 4.1777200 4.2513363 4.2883142 4.3905838 4.5235997 4.6767163 4.7533490 4.7810604 4.8691219 4.8800157 4.9542953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1798.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2397.964 Mflops Seclr4(Backtransform (CPU)) : 0.010 82.373 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3802914 -0.4823526 -0.3870227 -0.3755342 0.0405441 0.7275318 0.7879432 0.7922031 0.9335745 1.0215401 1.0302978 1.0450066 1.0479296 1.0711165 1.1223508 1.1837273 1.4714977 1.5573820 1.5628317 1.6210404 1.8505243 2.0673764 2.2692076 2.3767656 2.5324886 2.8117799 2.8739412 2.9153743 2.9427837 3.0779367 3.4140360 3.5746663 3.5804640 3.6802335 3.7395616 3.8463798 4.0549393 4.1120192 4.2152614 4.2451356 4.3264733 4.4008778 4.5071609 4.6581037 4.7887894 4.8156728 4.9641282 4.9990546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.763 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 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3788813 -0.4944836 -0.4028190 -0.3736758 0.0556148 0.7087672 0.7715861 0.8015528 0.9606763 1.0162774 1.0239721 1.0437233 1.0507509 1.0673805 1.1003979 1.2150716 1.4656941 1.5717587 1.6334123 1.7372751 1.9118022 1.9451504 2.2330655 2.3853374 2.6612386 2.6953416 2.7746615 2.8141233 3.0193933 3.1659196 3.4004890 3.4105532 3.4523614 3.5548251 3.6617803 3.7800060 4.0402457 4.1221403 4.1803130 4.2701876 4.4281167 4.5237418 4.5313639 4.6927377 4.7099937 4.8501621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 613.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.650 Mflops 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 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3784238 -0.4979185 -0.4159202 -0.3679434 0.0745797 0.6771200 0.7481381 0.8203814 0.9861616 1.0138470 1.0149249 1.0459481 1.0534153 1.0668144 1.0856691 1.2667804 1.4163710 1.5347061 1.6525606 1.8331378 1.8913428 2.0104379 2.2766112 2.2989188 2.6506992 2.6941630 2.7155441 2.8414852 3.0798830 3.1367605 3.3067401 3.3383497 3.4378735 3.5488084 3.6600808 3.7737001 4.0082042 4.0981697 4.1522536 4.1923054 4.4639916 4.6242458 4.6421001 4.6473961 4.8241974 4.8612026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.642 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 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3790449 -0.4955899 -0.4185713 -0.3596962 0.0920088 0.6487750 0.7272185 0.8282058 1.0000455 1.0028741 1.0140438 1.0513125 1.0571525 1.0697828 1.0774348 1.3343864 1.3690814 1.4705014 1.5822286 1.8766665 1.9518008 2.0006819 2.2509988 2.3927260 2.6515046 2.6524040 2.7560362 2.8079284 2.9555579 3.1684834 3.3067392 3.3804738 3.5409224 3.6358928 3.6853925 3.8145414 4.0244086 4.0610642 4.1237265 4.1481759 4.4135798 4.5600390 4.6768770 4.6795593 4.8254134 4.9152201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2425.526 Mflops 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 263 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3805727 -0.4914158 -0.4060897 -0.3510414 0.1016721 0.6304225 0.7135067 0.8199493 0.9828946 1.0124140 1.0162813 1.0598930 1.0623304 1.0751338 1.0752886 1.3348732 1.3898090 1.4030706 1.5178571 1.8590847 1.8596632 2.0372338 2.2866158 2.5327194 2.6105372 2.6662452 2.7161705 2.9159022 2.9208937 3.0950932 3.3728852 3.4817974 3.6055981 3.7466177 3.8215582 3.9540180 3.9750740 4.0420470 4.1519346 4.1940434 4.3498012 4.3559151 4.6046174 4.6279370 4.8422689 4.8766001 4.9561415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 606.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.763 Mflops 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 263 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3807906 -0.4676444 -0.3812060 -0.3812060 0.0065715 0.7636381 0.8189822 0.8189822 0.8977960 1.0297488 1.0386615 1.0386615 1.0416056 1.0712080 1.1631360 1.1631360 1.4148007 1.5108957 1.5766493 1.5766493 1.8111292 2.1801650 2.3334606 2.3334606 2.3741659 2.7958682 2.9010257 2.9010257 3.0242368 3.1508123 3.5583151 3.6177741 3.6177741 3.6253385 3.9288518 3.9755339 3.9755339 4.0893669 4.1657789 4.1657789 4.1750001 4.3971069 4.5166096 4.6484212 4.7249567 4.8737406 4.8737406 4.9413692 4.9686218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2370.611 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 261 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3792716 -0.4761801 -0.3917444 -0.3853318 -0.0034097 0.7989134 0.8186471 0.8236921 0.8999969 1.0231965 1.0347724 1.0398896 1.0418794 1.0664952 1.1516530 1.1670968 1.4704765 1.5626944 1.6058525 1.6224080 1.8318933 2.0362749 2.2976293 2.3292111 2.5066308 2.7569691 2.7796505 2.8150624 3.0974527 3.1395581 3.4691230 3.5049229 3.6482384 3.7558729 3.7664972 3.8864301 3.9513588 4.0681054 4.1177783 4.1707890 4.2113908 4.3540581 4.4868313 4.6343827 4.7236240 4.9274969 4.9767054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1798.473 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.982 Mflops 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 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3781208 -0.4787792 -0.4129510 -0.3845524 0.0064927 0.7744984 0.8050860 0.8541577 0.9236541 1.0182601 1.0302104 1.0409361 1.0453622 1.0635854 1.1261230 1.1780456 1.5197450 1.5935727 1.6245716 1.6592624 1.8737277 1.9524026 2.2878905 2.3401258 2.6557845 2.6647275 2.6668296 2.8622468 2.9825076 3.2464940 3.3765758 3.4678513 3.5831029 3.5927817 3.6756326 3.7442231 4.0320571 4.0592112 4.1296303 4.1617819 4.3509062 4.3717329 4.4972101 4.5931554 4.7870021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 599.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.982 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 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3776511 -0.4727051 -0.4391435 -0.3790271 0.0311028 0.7348896 0.7815986 0.8689129 0.9571158 1.0154804 1.0243704 1.0428824 1.0483649 1.0629462 1.1022935 1.2059442 1.4725791 1.5924733 1.6233152 1.7549535 1.8364879 2.0529867 2.2915640 2.3309837 2.5803214 2.6311072 2.7150023 2.9425690 2.9755658 3.1507693 3.3826842 3.4146369 3.4666729 3.4851211 3.6788139 3.7241295 3.9842467 4.0221156 4.1192431 4.1228432 4.5043163 4.5238564 4.5801541 4.6019742 4.8940478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.305 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 -0.33333 39 MATRIX SIZE 261 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3779904 -0.4765757 -0.4438204 -0.3700045 0.0622592 0.6908590 0.7533976 0.8595106 0.9856865 1.0136470 1.0143610 1.0458771 1.0520442 1.0655575 1.0859178 1.2606129 1.4135904 1.5327256 1.6064184 1.8361346 1.8761233 2.1592185 2.1757526 2.3881191 2.5584689 2.6758741 2.6868678 2.9434182 2.9613831 3.1271268 3.2715975 3.4005394 3.4963447 3.5323790 3.6580599 3.8460743 3.8827505 4.0642206 4.0703527 4.1081676 4.5171851 4.5809153 4.6378910 4.8666789 4.8785016 4.9513543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 634.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 Mflops 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 267 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3782714 -0.4792391 -0.3913498 -0.3913498 -0.0309572 0.8307076 0.8307076 0.8658024 0.8807661 1.0210821 1.0331911 1.0416735 1.0416735 1.0626703 1.1667991 1.1667991 1.4810450 1.5503777 1.6650923 1.6650923 1.8008297 1.9576563 2.3199405 2.3199405 2.5750716 2.6910536 2.6910536 2.7022481 3.1607934 3.2650236 3.3700420 3.6118950 3.6801108 3.6801108 3.8919874 3.9493761 3.9517452 3.9517452 4.0286901 4.0286901 4.0861084 4.3663438 4.4836403 4.5648554 4.6012145 4.9515560 4.9515560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.305 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 261 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3775615 -0.4794636 -0.4027784 -0.3922431 -0.0319725 0.8185281 0.8275647 0.8897816 0.8968965 1.0184108 1.0332485 1.0425350 1.0435677 1.0607500 1.1547771 1.1685585 1.5217970 1.5908206 1.6327677 1.6754382 1.8400113 1.8939008 2.3401966 2.3413681 2.5855407 2.6055606 2.6768692 2.7322912 3.1264830 3.2591843 3.4007319 3.5320615 3.6916115 3.7015073 3.7423910 3.8337576 3.9294673 3.9800589 3.9848825 4.0842994 4.1987718 4.3347438 4.4698326 4.5397786 4.6242805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 592.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.305 Mflops 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 261 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3773346 -0.4719248 -0.4272851 -0.3878145 -0.0078882 0.7842072 0.8102489 0.8976560 0.9199145 1.0166873 1.0311840 1.0426035 1.0455404 1.0604808 1.1276779 1.1765990 1.5480486 1.5777967 1.6460479 1.6673376 1.8235587 1.9828281 2.3202825 2.3644979 2.5260177 2.5868334 2.7359071 2.8326869 3.0798235 3.1690255 3.4153527 3.4871742 3.5455312 3.5672760 3.7027760 3.7908716 3.8677146 3.9840451 4.0973677 4.1517356 4.3606727 4.3836160 4.5000386 4.5225429 4.7918022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 255 allocate HS 0.5 MB allocate Z 2.9 MB allocate spanel 0.2 MB dimensions 255 128 allocate hpanel 0.2 MB dimensions 255 128 allocate spanelus 0.2 MB dimensions 255 128 allocate slen 0.2 MB dimensions 255 128 allocate x2 0.2 MB dimensions 255 128 allocate legendre 3.2 MB dimensions 255 13 128 allocate al,bl (row) 0.1 MB dimensions 255 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 255 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1105.425 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 255 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.3773560 -0.4822459 -0.3950046 -0.3950046 -0.0470490 0.8352193 0.8352193 0.8745993 0.9131690 1.0181617 1.0349998 1.0434713 1.0434713 1.0600574 1.1685397 1.1685397 1.5089218 1.5655020 1.6939631 1.6939631 1.8077075 1.8457996 2.3641779 2.3641779 2.5686603 2.5686603 2.6689100 2.6931189 3.1115703 3.2885482 3.5384302 3.5401189 3.7166692 3.7166692 3.7918799 3.8796782 3.9541595 3.9541595 3.9571463 3.9571463 4.0638805 4.3576243 4.4757087 4.5170635 4.5325560 4.9695866 4.9695866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.763 Mflops 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 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3870687 -0.4247465 -0.3570855 -0.3435269 0.0350648 0.6796291 0.7598489 0.7935066 0.9486800 1.0371131 1.0396443 1.0668133 1.0933104 1.0990794 1.1256449 1.1965854 1.3062214 1.3181672 1.3500063 1.4812580 1.6368502 2.0631075 2.4588268 2.6092071 2.7998789 2.9513455 3.0025001 3.1219645 3.1961607 3.2161804 3.2582789 3.6105096 3.6445953 3.8125267 3.9915670 4.0001513 4.0950781 4.3081485 4.3109465 4.3870752 4.4072327 4.4073624 4.4285626 4.5861048 4.6481467 4.6509362 4.7397407 4.8001025 4.8839178 4.9951410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1839.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2453.299 Mflops 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 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3845959 -0.4612935 -0.3670386 -0.3460492 0.0697248 0.6542269 0.7365137 0.7897883 0.9531720 1.0265540 1.0287785 1.0652970 1.0746371 1.0856720 1.1060922 1.2274880 1.3636860 1.3783783 1.4264539 1.5807006 1.7312981 2.1749575 2.2882732 2.4966496 2.6931300 2.8742934 2.9174458 3.0848426 3.1105667 3.1444328 3.2320472 3.6049159 3.7363344 3.8437113 3.9639833 4.0102494 4.0671723 4.1016114 4.2194224 4.3135290 4.3593900 4.3978405 4.4347214 4.6049654 4.6598736 4.7755252 4.8133095 4.8391468 4.8846967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1882.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2509.479 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 266 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3821043 -0.4943104 -0.3730150 -0.3509175 0.0977337 0.6337698 0.7211438 0.7744806 0.9689559 1.0180398 1.0203067 1.0617378 1.0642476 1.0761822 1.0899132 1.2646997 1.4109818 1.4399900 1.5169498 1.7027682 1.8161561 2.1269635 2.2816532 2.4039889 2.5629965 2.7700984 2.8612881 3.0073381 3.0631962 3.1620186 3.2619602 3.5564700 3.6316102 3.7230043 3.8016943 3.9590107 4.0327929 4.1780513 4.2116165 4.2886718 4.3081045 4.4335887 4.4903319 4.5511210 4.7078282 4.7864775 4.8830390 4.9520574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 Mflops 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 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3802684 -0.5165780 -0.3754782 -0.3559984 0.1150256 0.6188837 0.7187914 0.7553794 0.9887652 1.0113658 1.0149937 1.0546722 1.0621064 1.0713874 1.0815060 1.3086363 1.4131102 1.4846211 1.6221871 1.8216509 1.8807550 2.0232292 2.2174493 2.3399109 2.5738616 2.7138271 2.8133448 2.9017397 3.1227276 3.2302913 3.2787840 3.4504571 3.4549035 3.5648337 3.7086802 3.9446428 4.0661201 4.1682141 4.1910095 4.2278232 4.2821434 4.4964672 4.5319916 4.6670554 4.7367299 4.7598071 4.9263791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.642 Mflops 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 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3795936 -0.5243839 -0.3759019 -0.3582893 0.1207807 0.6132539 0.7226396 0.7440810 1.0010995 1.0055226 1.0132138 1.0523901 1.0608169 1.0700097 1.0794398 1.3422214 1.3898131 1.5045668 1.6797562 1.8754097 1.9096254 1.9745978 2.1949524 2.2607837 2.5968697 2.7296186 2.8248303 2.8443991 3.1605033 3.2551359 3.3260751 3.3454849 3.3562370 3.5169997 3.6756656 3.9475338 4.1077420 4.1444679 4.1805541 4.2183587 4.2288447 4.4943319 4.5700821 4.7206238 4.7233396 4.8060459 4.9513403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.982 Mflops 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 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3837616 -0.4564877 -0.3724574 -0.3590336 0.0508282 0.6763901 0.7707661 0.8038302 0.9343040 1.0294325 1.0337233 1.0527287 1.0630829 1.0845462 1.1290966 1.1852060 1.3718588 1.4394248 1.4622100 1.5281912 1.7714826 2.2101671 2.2847227 2.4557786 2.5599711 2.9087123 2.9844291 3.0081038 3.0773406 3.0816773 3.2824395 3.6901100 3.7324445 3.8301261 3.8970615 4.0257942 4.0475532 4.0589356 4.2026033 4.2304955 4.3585464 4.3994977 4.5827162 4.5964949 4.6949438 4.7802384 4.8299738 4.8930452 4.9352221 4.9842788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1860.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.642 Mflops 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 265 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3815454 -0.4795339 -0.3838198 -0.3637886 0.0627372 0.6832931 0.7537885 0.8024993 0.9451944 1.0215780 1.0282611 1.0505572 1.0554000 1.0761301 1.1104131 1.2068481 1.4318947 1.4918433 1.5140233 1.6394604 1.8326843 2.1269291 2.2844491 2.4030934 2.5364082 2.8450006 2.8816206 2.9648980 2.9976673 3.0751401 3.2481373 3.6202976 3.6988722 3.7396083 3.8543555 3.9557289 4.0117989 4.0678617 4.1364686 4.2281432 4.3234002 4.4399036 4.5702323 4.6444854 4.7125648 4.8869598 4.9165708 4.9869692 4.9992280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 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 -0.16667 51 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3797277 -0.4973233 -0.3924614 -0.3689251 0.0750784 0.6742275 0.7563741 0.7908627 0.9669630 1.0148015 1.0234471 1.0457477 1.0564941 1.0702970 1.0937872 1.2383108 1.4371913 1.5410590 1.5854917 1.7592415 1.8949800 1.9982068 2.2350927 2.4022783 2.6293110 2.7070415 2.7977994 2.8535721 3.0490382 3.1602933 3.2615728 3.4601463 3.5536200 3.5851631 3.6910997 3.9040966 4.0038463 4.1008656 4.2366182 4.2929471 4.3829181 4.4716898 4.5322673 4.6532621 4.7228608 4.8515664 4.9908030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2566.511 Mflops Seclr4(Backtransform (CPU)) : 0.010 82.598 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 268 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3788051 -0.5058911 -0.3999398 -0.3693546 0.0860996 0.6569528 0.7584101 0.7874773 0.9889703 1.0078503 1.0195946 1.0444952 1.0585024 1.0679480 1.0827145 1.2869415 1.3882382 1.5507549 1.6622593 1.8286824 1.9245421 1.9585464 2.2331938 2.3275766 2.6397035 2.7171654 2.7699492 2.8022475 3.1193226 3.2043398 3.2848720 3.3304621 3.4047016 3.5134938 3.6142172 3.8838103 4.0013127 4.1102630 4.2245971 4.3247669 4.3946932 4.5017817 4.5562306 4.7294896 4.7684609 4.8041163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 634.472 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 Mflops 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 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3790323 -0.5042579 -0.4039189 -0.3643899 0.0933240 0.6453011 0.7408274 0.8019481 0.9954810 1.0039891 1.0178950 1.0466314 1.0610384 1.0689950 1.0783594 1.3293415 1.3532573 1.5193756 1.6234904 1.8578659 1.9475190 1.9671804 2.2429690 2.3372141 2.6367751 2.7095701 2.7780559 2.7912582 3.0543396 3.1973436 3.3060767 3.3398552 3.4560443 3.5779030 3.6065550 3.8942773 4.0086893 4.1107493 4.2028467 4.2639569 4.3604355 4.5159588 4.6187526 4.6820849 4.7906580 4.8249128 4.9892003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.650 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 -0.41667 54 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3803464 -0.4941017 -0.4002796 -0.3567683 0.0939005 0.6421966 0.7257986 0.8109332 0.9772414 1.0130437 1.0195055 1.0520758 1.0625767 1.0735685 1.0820449 1.2879115 1.4036070 1.4638729 1.5367046 1.8115564 1.8869725 2.0301513 2.2743263 2.4523403 2.6030138 2.7010958 2.7690471 2.8913337 2.9857160 3.1180410 3.2851919 3.4951388 3.6075111 3.6643920 3.7851143 3.9273639 4.0286203 4.0608494 4.1679982 4.2402148 4.3187259 4.4131528 4.5999309 4.6528145 4.7497602 4.9000668 4.9784688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1839.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2453.299 Mflops 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 264 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3823854 -0.4787764 -0.3870581 -0.3497466 0.0857644 0.6453779 0.7234254 0.8073067 0.9607951 1.0200615 1.0235150 1.0610814 1.0634257 1.0804350 1.0925677 1.2555475 1.4008422 1.4081884 1.4832165 1.6882492 1.8116769 2.1400580 2.2661187 2.5065496 2.5904991 2.7957959 2.8328747 2.9903262 3.0202722 3.0776574 3.2434934 3.6355363 3.6757687 3.9007754 3.9404237 3.9855282 4.0195265 4.0370322 4.1473397 4.1563786 4.2760635 4.3650466 4.5339887 4.6577478 4.7221193 4.8590943 4.9242369 4.9434654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 258 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 258 128 allocate hpanel 0.3 MB dimensions 258 128 allocate spanelus 0.3 MB dimensions 258 128 allocate slen 0.3 MB dimensions 258 128 allocate x2 0.3 MB dimensions 258 128 allocate legendre 3.3 MB dimensions 258 13 128 allocate al,bl (row) 0.1 MB dimensions 258 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 258 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1717.351 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1144.901 Mflops 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 258 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3805095 -0.4736728 -0.3872887 -0.3780531 0.0246344 0.7452640 0.7916326 0.8171137 0.9175966 1.0242994 1.0351689 1.0408612 1.0463839 1.0716982 1.1338134 1.1796632 1.4403687 1.5477358 1.5666995 1.5884859 1.8364660 2.1088106 2.2967372 2.3776308 2.4459403 2.8509680 2.8802968 2.8812645 3.0323621 3.0595873 3.3428391 3.6355842 3.6916347 3.7110166 3.8388387 3.9466318 3.9615392 4.0219586 4.0777468 4.2782779 4.3254434 4.3505714 4.5316259 4.7180043 4.7739598 4.8168460 4.9393299 4.9717820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 613.325 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.650 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 -0.08333 57 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3789579 -0.4813316 -0.4018756 -0.3838323 0.0291699 0.7378796 0.8060612 0.8185677 0.9353621 1.0179893 1.0317213 1.0383648 1.0491836 1.0670575 1.1144425 1.1957086 1.4760315 1.5570803 1.6079475 1.6871279 1.8886617 1.9850931 2.2620816 2.3638673 2.5938527 2.7352330 2.7625089 2.9153586 2.9402687 3.1709531 3.3032637 3.4906549 3.5622197 3.6834127 3.7013195 3.8377546 3.9516969 4.0554293 4.1647661 4.2965484 4.3082382 4.4052411 4.5557655 4.6944231 4.7341176 4.9500822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.763 Mflops 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 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3780339 -0.4827489 -0.4208335 -0.3830985 0.0440939 0.7081084 0.7987848 0.8371333 0.9630514 1.0122349 1.0268952 1.0395421 1.0528088 1.0644950 1.0964130 1.2233819 1.4332420 1.6048049 1.6211089 1.7653859 1.8750359 2.0057742 2.2659487 2.3426246 2.6440957 2.6691310 2.6973656 2.8859921 3.0159147 3.2053837 3.2956920 3.3915624 3.4749915 3.5153371 3.6266356 3.7422995 3.9249716 4.1007814 4.2268284 4.2818294 4.3595762 4.5477929 4.5759824 4.6789829 4.7726825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.763 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 -0.25000 59 MATRIX SIZE 263 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3779904 -0.4818414 -0.4329034 -0.3763314 0.0635536 0.6796116 0.7748446 0.8473220 0.9881422 1.0042347 1.0223502 1.0415608 1.0571561 1.0652342 1.0833622 1.2748718 1.3722114 1.5749983 1.6157671 1.8079855 1.9000109 2.0859550 2.2350541 2.3469400 2.6093682 2.6620061 2.6871729 2.9141190 3.0250644 3.1701943 3.2630853 3.3526809 3.4638160 3.5679504 3.5790033 3.7405450 3.9172256 4.0931114 4.1740234 4.2217824 4.4695965 4.5740628 4.6547147 4.7302805 4.8718162 4.9232764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.642 Mflops 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 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3788388 -0.4875190 -0.4241797 -0.3664004 0.0817044 0.6573900 0.7471132 0.8378726 0.9909211 1.0041257 1.0199041 1.0451442 1.0613975 1.0691018 1.0778844 1.3241286 1.3447223 1.5182928 1.5645662 1.8546980 1.9436558 2.0215064 2.2378022 2.4181585 2.6175692 2.6852532 2.7350826 2.8289703 2.9456598 3.1704459 3.3303195 3.3331849 3.5683527 3.6091461 3.6500143 3.8724682 3.8851646 4.0861728 4.1234834 4.2361699 4.4474510 4.5218593 4.6514205 4.6865447 4.8368832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2425.526 Mflops 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 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3781642 -0.4778040 -0.3978275 -0.3953228 -0.0108417 0.7913677 0.8278593 0.8599895 0.9049474 1.0192196 1.0327955 1.0396564 1.0446860 1.0630730 1.1376407 1.1787010 1.5016773 1.5811672 1.6250124 1.6620760 1.8560741 1.9504021 2.2932269 2.3346757 2.6182339 2.6669872 2.6741625 2.8009230 3.0833602 3.2668181 3.3667474 3.4098155 3.6253319 3.7137105 3.7947538 3.9034970 3.9106385 3.9901790 4.0076160 4.1465872 4.3079192 4.3278187 4.5011479 4.6565755 4.6598943 4.9789647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2370.611 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 -0.08333 62 MATRIX SIZE 261 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3774871 -0.4721203 -0.4209415 -0.3951450 0.0032653 0.7583275 0.8242716 0.8824758 0.9290564 1.0153644 1.0314414 1.0402199 1.0480926 1.0610766 1.1168525 1.1916723 1.4985251 1.5651767 1.6688065 1.6973173 1.8389202 1.9879076 2.2885607 2.3590396 2.5756759 2.5967652 2.7199360 2.8785067 3.0372378 3.2477709 3.3557307 3.3720895 3.4959726 3.6259885 3.6717106 3.8215493 3.8619693 4.0308798 4.0968709 4.1912667 4.3029969 4.4481370 4.5538931 4.6213211 4.7911135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 592.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.305 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 -0.16667 63 MATRIX SIZE 261 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3774236 -0.4575421 -0.4514195 -0.3877275 0.0311170 0.7188299 0.8058477 0.8776577 0.9612976 1.0111067 1.0276683 1.0404430 1.0521529 1.0616702 1.0973803 1.2187734 1.4301312 1.6034593 1.6326183 1.7495256 1.8495027 2.0907811 2.2435725 2.3746376 2.5403965 2.6078140 2.7164069 3.0010216 3.0042090 3.1426708 3.3239463 3.3893059 3.4135607 3.5247353 3.6382545 3.8000902 3.8194783 4.0055320 4.1409560 4.2764042 4.3599506 4.6045040 4.6092996 4.6572523 4.9084833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 592.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1185.305 Mflops 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 261 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3773137 -0.4770466 -0.4029916 -0.4016209 -0.0258998 0.7991007 0.8318357 0.9004227 0.9053008 1.0170534 1.0337562 1.0422102 1.0453026 1.0599165 1.1390879 1.1789940 1.5329816 1.5795175 1.6302260 1.6948401 1.8333279 1.9123693 2.3294458 2.3759488 2.5478271 2.5571760 2.7222336 2.7697038 3.1488916 3.1875302 3.4232329 3.4795020 3.5878740 3.6977050 3.7214543 3.8719953 3.9366360 3.9650201 4.0008500 4.0072313 4.3035285 4.3315309 4.4907843 4.5909523 4.6310396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.982 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 0.00000 65 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3797721 -0.4843223 -0.4033682 -0.3713056 0.0625381 0.6861583 0.7623481 0.8218173 0.9567077 1.0156433 1.0275912 1.0426528 1.0563780 1.0713206 1.0968735 1.2330238 1.4296793 1.5288077 1.5424234 1.7494497 1.8987090 2.0179865 2.2681889 2.4159388 2.5630284 2.7798905 2.8108816 2.8683406 2.9775167 3.1422209 3.1788417 3.5486842 3.5516660 3.7581756 3.7734409 3.8586603 3.9336658 4.0840034 4.1115728 4.2987548 4.3193559 4.4661503 4.6248606 4.6274375 4.7908495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.650 Mflops 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 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3784686 -0.4856359 -0.4165494 -0.3807104 0.0640035 0.6762092 0.7884581 0.8273590 0.9761385 1.0075141 1.0268640 1.0389155 1.0593680 1.0667548 1.0854324 1.2656073 1.3800395 1.5789239 1.5902881 1.8089439 1.9161641 2.0117432 2.2350732 2.3731832 2.6538293 2.6797233 2.7236235 2.8490814 3.0352734 3.1749116 3.2534738 3.3817953 3.4864548 3.5483061 3.6600557 3.8028730 3.8426923 4.1586652 4.2283532 4.3433475 4.4148301 4.5054350 4.5425567 4.6681359 4.8084603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 606.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.763 Mflops 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 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3779902 -0.4856350 -0.4210624 -0.3850487 0.0648464 0.6713501 0.8052368 0.8232078 0.9943883 0.9954273 1.0264989 1.0382725 1.0612675 1.0649598 1.0802915 1.3135207 1.3160507 1.6089297 1.6266383 1.7887838 1.9146072 2.0423441 2.2694617 2.3106566 2.6393452 2.6588400 2.6854254 2.9048786 3.0964536 3.2113527 3.2510147 3.2896008 3.4496255 3.5186957 3.5463721 3.7938464 3.7968295 4.2507250 4.2851195 4.3017234 4.3844948 4.5007088 4.5812839 4.7430347 4.8467500 4.9128608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1198.982 Mflops 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 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3779030 -0.4741989 -0.4148966 -0.3992509 0.0309709 0.7163538 0.8342553 0.8418112 0.9511239 1.0118129 1.0335247 1.0349633 1.0533799 1.0634299 1.0999315 1.2213351 1.4310966 1.5575674 1.6535820 1.7517682 1.8740994 2.0161673 2.2414502 2.3582989 2.6319062 2.6645765 2.6881407 2.9588779 2.9727754 3.1989442 3.2798649 3.4042090 3.4492639 3.5849958 3.6598958 3.7571675 3.8970922 4.0663146 4.1691448 4.2663290 4.3826734 4.5109519 4.6003958 4.6784876 4.8219783 4.9569273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 264 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 264 128 allocate hpanel 0.3 MB dimensions 264 128 allocate spanelus 0.3 MB dimensions 264 128 allocate slen 0.3 MB dimensions 264 128 allocate x2 0.3 MB dimensions 264 128 allocate legendre 3.4 MB dimensions 264 13 128 allocate al,bl (row) 0.1 MB dimensions 264 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 264 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1226.650 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 -0.08333 69 MATRIX SIZE 264 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3774127 -0.4625928 -0.4342007 -0.4040410 0.0409518 0.6944984 0.8364023 0.8594138 0.9739283 1.0028718 1.0318597 1.0365039 1.0583597 1.0613664 1.0873146 1.2547598 1.3631519 1.5879933 1.6693490 1.7478468 1.8893102 2.0925971 2.2176954 2.3663707 2.5654314 2.6243260 2.6936589 3.0121413 3.0698136 3.1884375 3.2339764 3.3529003 3.3984406 3.4701606 3.6225230 3.7085926 3.8171565 4.0947602 4.1465564 4.3344525 4.4619364 4.6212563 4.6357811 4.7213195 4.8415592 4.9221371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1882.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.740 Mflops 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 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3776204 -0.4669626 -0.4368853 -0.3950691 0.0529176 0.6805444 0.8202454 0.8532905 0.9899924 0.9943308 1.0299302 1.0365911 1.0617158 1.0628836 1.0809778 1.3070245 1.3087059 1.5902896 1.6418971 1.7687228 1.9099058 2.1302578 2.1781119 2.3704829 2.5861381 2.6540436 2.6690706 2.9949065 3.0324866 3.1935229 3.2579972 3.3229550 3.4277238 3.4875168 3.5898034 3.7048185 3.8471225 4.0334705 4.2745415 4.3739452 4.3997420 4.6058672 4.6645783 4.7188953 4.8663384 4.8808902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 606.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1212.763 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 263 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3772280 -0.4624370 -0.4190353 -0.4172708 0.0177693 0.7259087 0.8390684 0.8846618 0.9487227 1.0102179 1.0327348 1.0389395 1.0528279 1.0597771 1.1009387 1.2179304 1.4285167 1.5623139 1.6966088 1.7285832 1.8477678 2.0425245 2.2524922 2.3887923 2.5363973 2.5711279 2.7342112 2.9659463 3.0902716 3.2210717 3.2379472 3.3525378 3.4170705 3.5428927 3.6901898 3.7185844 3.9123329 3.9865622 4.0604072 4.2535179 4.4090230 4.5604041 4.5925111 4.7333547 4.8192595 4.9990082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 277 allocate HS 0.6 MB allocate Z 3.2 MB allocate spanel 0.3 MB dimensions 277 128 allocate hpanel 0.3 MB dimensions 277 128 allocate spanelus 0.3 MB dimensions 277 128 allocate slen 0.3 MB dimensions 277 128 allocate x2 0.3 MB dimensions 277 128 allocate legendre 3.5 MB dimensions 277 13 128 allocate al,bl (row) 0.1 MB dimensions 277 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 277 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) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1416.929 Mflops 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 277 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3771853 -0.4414312 -0.4414312 -0.4237404 0.0409171 0.6888011 0.8593016 0.8593016 0.9891023 0.9891023 1.0349589 1.0349589 1.0595946 1.0619801 1.0820411 1.3010167 1.3010167 1.5787107 1.6974982 1.7310627 1.9054302 2.1564189 2.1564189 2.3848159 2.5267319 2.6518833 2.6518833 3.1129557 3.1129557 3.1323684 3.2994643 3.3213035 3.3213035 3.3554582 3.6323746 3.6998846 3.8918754 4.0207535 4.0207535 4.4530733 4.5344295 4.7165842 4.7165842 4.7232780 4.7232780 4.9281080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> TOTAL CPU TIME: 0.3 (INIT = 0.2 + K-POINTS = 0.0) > SUM OF WALL CLOCK TIMES: 0.3 (INIT = 0.3 + K-POINTS = 0.0) Maximum WALL clock time: 4.39500904083252 Maximum CPU time: 4.03000000000000