*********** spin-orbit calculation ************** non-spin polarized case LMAX= 4 S-O eigenvectors and eigenvalues Emin= -10.0000 Emax= 2.5000 SOC on atom 2 SWITCHED OFF !!! 0.0 0.0 angle (M,z), angle (M,x) deg 284 3 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE 0.30 -0.53 0.60 0.63 0.30 0.30 0.30 for lo: 0.30 -0.53 0.60 0.64 -2.68 0.30 997.00 997.00 999.00 999.00 999.00 999.00 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.5626834617E+00 0.3406517938E+00 -0.1192707070E-01 -0.2915695807E+00 0.3686507622E-01 1 0.1967330856E+00 -0.2776085605E+00 -0.2866042617E+00 -0.4089108297E+00 0.1393412579E+00 2 -0.4676540309E+00 0.1569898756E-02 0.1289234251E+00 0.3417271306E+00 0.2636626500E-01 3 -0.2543665310E+00 0.2989158087E-02 0.5064557790E+00 0.6232267131E+00 0.5433481736E+00 4 0.7714485456E+00 0.1045162304E+01 -0.5008802739E-01 -0.2752602351E+00 0.3429284578E-02 LO COEFFICIENT: l,A,B,C 0 0.10973 5.17681 0.00000 LO COEFFICIENT: l,A,B,C 0 0.19236 0.00000 0.92810 LO COEFFICIENT: l,A,B,C 1 0.96871 0.66495 0.00000 LO COEFFICIENT: l,A,B,C 1 0.23657 0.00000 0.77405 LO COEFFICIENT: l,A,B,C 2 0.86165 3.12551 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93780 0.47101 0.00000 -4.97000000000000 relativistic lo: 1 -1.19500000000008 0.196733085556100 RLO COEFFICIENT: l,A,B,C 1 3.05611 0.00000 -3.81845 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -0.50 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -0.50 0.30 999.00 999.00 0.60 997.00 999.00 999.00 999.00 999.00 999.00 999.00 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.4627472584E+00 0.2872674474E-03 0.2235820047E+00 0.4383380541E+00 0.7415957013E-01 1 0.4533380329E+00 -0.3963659665E-01 -0.2391324409E+00 -0.4266840680E+00 0.9406636052E-01 2 0.7518403883E+00 0.5672943097E+00 -0.7590596753E-01 -0.3271524853E+00 0.6480005470E-02 3 0.8829588209E+00 0.1114785650E+01 -0.4918519257E-01 -0.2918964095E+00 0.2163947475E-02 4 0.9877015902E+00 0.1716222218E+01 -0.3625019590E-01 -0.2684111602E+00 0.9935917402E-03 LO COEFFICIENT: l,A,B,C 0 0.87116 1.80303 0.00000 LO COEFFICIENT: l,A,B,C 0 0.45215 0.00000 -1.40556 LO COEFFICIENT: l,A,B,C 1 0.86449 1.63887 0.00000 Seclr4(Cholesky complete) : 0.060 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6411792 -2.6411792 -1.1542966 -1.1542966 -0.3197861 -0.3197861 -0.3197861 -0.3197861 0.0479228 0.0479228 0.7151349 0.7151349 0.7151349 0.7151349 0.7316458 0.7316458 0.8003383 0.8003383 0.9087367 0.9087367 0.9087367 0.9087367 0.9091008 0.9091008 1.0129732 1.0129732 1.0129732 1.0129732 1.0436103 1.0436103 1.0954473 1.0954473 1.0954473 1.0954473 1.1086022 1.1086022 1.2154625 1.2154625 1.2154625 1.2154625 1.2206629 1.2206629 1.7106433 1.7106433 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.070 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.10000 0.10000 -0.10000 2 MATRIX SIZE= 112 WEIGHT= 8.00 EIGENVALUES ARE: -2.6405641 -2.6405641 -1.1562641 -1.1562641 -0.3380159 -0.3380159 -0.3210435 -0.3210435 0.0749805 0.0749805 0.7011812 0.7011812 0.7109963 0.7109963 0.7231637 0.7231637 0.7992706 0.7992706 0.8933662 0.8933662 0.8938277 0.8938277 0.9080873 0.9080873 0.9897728 0.9897728 1.0081734 1.0081734 1.0267168 1.0267168 1.0768397 1.0768397 1.0859790 1.0859790 1.1223750 1.1223750 1.2682833 1.2682833 1.2929914 1.2929914 1.2962079 1.2962079 1.7534294 1.7534294 2.4580463 2.4580463 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.080 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.20000 0.20000 -0.20000 3 MATRIX SIZE= 112 WEIGHT= 8.00 EIGENVALUES ARE: -2.6389483 -2.6389483 -1.1614481 -1.1614481 -0.3773756 -0.3773756 -0.3243685 -0.3243685 0.1388696 0.1388696 0.6535106 0.6535106 0.6990670 0.6990670 0.7078211 0.7078211 0.7996770 0.7996770 0.8646257 0.8646257 0.8655864 0.8655864 0.9058665 0.9058665 0.9525862 0.9525862 0.9606213 0.9606213 0.9804972 0.9804972 1.1348443 1.1348443 1.1383745 1.1383745 1.1653496 1.1653496 1.3596525 1.3596525 1.4268040 1.4268040 1.4359854 1.4359854 1.8717671 1.8717671 2.2393373 2.2393373 2.4063738 2.4063738 2.4479646 2.4479646 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.100 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.30000 0.30000 -0.30000 4 MATRIX SIZE= 110 WEIGHT= 8.00 EIGENVALUES ARE: -2.6369398 -2.6369398 -1.1678980 -1.1678980 -0.4159039 -0.4159039 -0.3283816 -0.3283816 0.2126941 0.2126941 0.5868280 0.5868280 0.6820880 0.6820880 0.6898562 0.6898562 0.8053505 0.8053505 0.8385658 0.8385658 0.8426090 0.8426090 0.9017868 0.9017868 0.9292962 0.9292962 0.9335737 0.9335737 0.9512232 0.9512232 1.2018763 1.2018763 1.2228000 1.2228000 1.2396087 1.2396087 1.4419403 1.4419403 1.5732741 1.5732741 1.5883811 1.5883811 1.9754877 1.9754877 2.1217886 2.1217886 2.2073716 2.2073716 2.2380212 2.2380212 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.110 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.40000 0.40000 -0.40000 5 MATRIX SIZE= 110 WEIGHT= 8.00 EIGENVALUES ARE: -2.6353055 -2.6353055 -1.1731581 -1.1731581 -0.4421278 -0.4421278 -0.3315527 -0.3315527 0.2766846 0.2766846 0.5244711 0.5244711 0.6667768 0.6667768 0.6748034 0.6748034 0.8124380 0.8124380 0.8212188 0.8212188 0.8312888 0.8312888 0.8979056 0.8979056 0.9153070 0.9153070 0.9281960 0.9281960 0.9393239 0.9393239 1.2636120 1.2636120 1.3084803 1.3084803 1.3273718 1.3273718 1.4659816 1.4659816 1.7102362 1.7102362 1.7302093 1.7302093 1.9224220 1.9224220 1.9990043 1.9990043 2.0580680 2.0580680 2.3180773 2.3180773 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.120 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.50000 0.50000 -0.50000 6 MATRIX SIZE= 106 WEIGHT= 4.00 EIGENVALUES ARE: -2.6346791 -2.6346791 -1.1751776 -1.1751776 -0.4512377 -0.4512377 -0.3327358 -0.3327358 0.3060013 0.3060013 0.4952279 0.4952279 0.6606641 0.6606641 0.6689615 0.6689615 0.8150258 0.8150258 0.8155791 0.8155791 0.8282376 0.8282376 0.8969153 0.8969153 0.9114226 0.9114226 0.9278108 0.9278108 0.9362545 0.9362545 1.3052584 1.3052584 1.3479176 1.3479176 1.3703120 1.3703120 1.4435815 1.4435815 1.7957105 1.7957105 1.8110157 1.8110157 1.8839302 1.8839302 1.9273753 1.9273753 1.9638102 1.9638102 2.4280409 2.4280409 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.130 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.20000 0.00000 0.00000 7 MATRIX SIZE= 114 WEIGHT= 6.00 EIGENVALUES ARE: -2.6403624 -2.6403624 -1.1568993 -1.1568993 -0.3394644 -0.3394644 -0.3256362 -0.3256362 0.0823278 0.0823278 0.6833076 0.6833076 0.7177186 0.7177186 0.7292195 0.7292195 0.7985537 0.7985537 0.8829125 0.8829125 0.8969178 0.8969178 0.9070622 0.9070622 1.0020686 1.0020686 1.0030352 1.0030352 1.0210343 1.0210343 1.0247665 1.0247665 1.1484287 1.1484287 1.1549174 1.1549174 1.2325830 1.2325830 1.2399751 1.2399751 1.3856343 1.3856343 1.7662075 1.7662075 2.4379161 2.4379161 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.140 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.30000 0.10000 -0.10000 8 MATRIX SIZE= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.6390890 -2.6390890 -1.1609555 -1.1609555 -0.3690417 -0.3690417 -0.3297500 -0.3297500 0.1288061 0.1288061 0.6459085 0.6459085 0.7134260 0.7134260 0.7237123 0.7237123 0.7977350 0.7977350 0.8596861 0.8596861 0.8775114 0.8775114 0.9058345 0.9058345 0.9597475 0.9597475 0.9683356 0.9683356 1.0000559 1.0000559 1.0567049 1.0567049 1.1835785 1.1835785 1.1999948 1.1999948 1.3058928 1.3058928 1.3232896 1.3232896 1.5075654 1.5075654 1.8571987 1.8571987 2.2619617 2.2619617 2.3922633 2.3922633 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.160 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.40000 0.20000 -0.20000 9 MATRIX SIZE= 110 WEIGHT=24.00 EIGENVALUES ARE: -2.6372216 -2.6372216 -1.1669037 -1.1669037 -0.4056258 -0.4056258 -0.3342484 -0.3342484 0.1906504 0.1906504 0.6004350 0.6004350 0.6964826 0.6964826 0.7108776 0.7108776 0.8022831 0.8022831 0.8384940 0.8384940 0.8530373 0.8530373 0.9039238 0.9039238 0.9311005 0.9311005 0.9409446 0.9409446 0.9633625 0.9633625 1.1096821 1.1096821 1.2502511 1.2502511 1.2714289 1.2714289 1.4012859 1.4012859 1.4625516 1.4625516 1.6297785 1.6297785 1.9802390 1.9802390 2.0984275 2.0984275 2.2047835 2.2047835 2.4013180 2.4013180 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.170 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.50000 0.30000 -0.30000 10 MATRIX SIZE= 108 WEIGHT=24.00 EIGENVALUES ARE: -2.6354699 -2.6354699 -1.1724812 -1.1724812 -0.4342404 -0.4342404 -0.3385753 -0.3385753 0.2470490 0.2470490 0.5540284 0.5540284 0.6812660 0.6812660 0.6955678 0.6955678 0.8106603 0.8106603 0.8241046 0.8241046 0.8353836 0.8353836 0.9000370 0.9000370 0.9162917 0.9162917 0.9293746 0.9293746 0.9431510 0.9431510 1.1748480 1.1748480 1.3206395 1.3206395 1.3485856 1.3485856 1.4702393 1.4702393 1.6124057 1.6124057 1.7290853 1.7290853 1.9163218 1.9163218 2.0323689 2.0323689 2.1507200 2.1507200 2.3050501 2.3050501 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.180 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.60000 0.40000 -0.40000 11 MATRIX SIZE= 106 WEIGHT=24.00 EIGENVALUES ARE: -2.6345094 -2.6345094 -1.1755461 -1.1755461 -0.4483647 -0.4483647 -0.3409821 -0.3409821 0.2815380 0.2815380 0.5219952 0.5219952 0.6721723 0.6721723 0.6879615 0.6879615 0.8152199 0.8152199 0.8169915 0.8169915 0.8289651 0.8289651 0.8975391 0.8975391 0.9111521 0.9111521 0.9271914 0.9271914 0.9361358 0.9361358 1.2542437 1.2542437 1.3306231 1.3306231 1.3731783 1.3731783 1.5054922 1.5054922 1.7530040 1.7530040 1.7958835 1.7958835 1.8526104 1.8526104 1.9434629 1.9434629 2.0384102 2.0384102 2.4347217 2.4347217 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.190 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.70000 0.50000 -0.50000 12 MATRIX SIZE= 106 WEIGHT=24.00 EIGENVALUES ARE: -2.6347148 -2.6347148 -1.1748936 -1.1748936 -0.4455865 -0.4455865 -0.3404456 -0.3404456 0.2778657 0.2778657 0.5241832 0.5241832 0.6670348 0.6670348 0.6957471 0.6957471 0.8149554 0.8149554 0.8176006 0.8176006 0.8303261 0.8303261 0.8980182 0.8980182 0.9122900 0.9122900 0.9275002 0.9275002 0.9365068 0.9365068 1.2679177 1.2679177 1.3150161 1.3150161 1.3363851 1.3363851 1.5083337 1.5083337 1.7013330 1.7013330 1.7956639 1.7956639 1.8841782 1.8841782 1.9821529 1.9821529 2.0471132 2.0471132 2.3962746 2.3962746 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.200 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.80000 0.60000 -0.60000 13 MATRIX SIZE= 110 WEIGHT=24.00 EIGENVALUES ARE: -2.6360056 -2.6360056 -1.1707896 -1.1707896 -0.4265128 -0.4265128 -0.3369855 -0.3369855 0.2360641 0.2360641 0.5619603 0.5619603 0.6715015 0.6715015 0.7099518 0.7099518 0.8085506 0.8085506 0.8272894 0.8272894 0.8402771 0.8402771 0.9014344 0.9014344 0.9203755 0.9203755 0.9317942 0.9317942 0.9445507 0.9445507 1.2077458 1.2077458 1.2292306 1.2292306 1.3354101 1.3354101 1.4430250 1.4430250 1.5827032 1.5827032 1.7022652 1.7022652 1.9402524 1.9402524 2.0763617 2.0763617 2.2028275 2.2028275 2.2690891 2.2690891 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.220 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.70000 -0.70000 14 MATRIX SIZE= 110 WEIGHT=24.00 EIGENVALUES ARE: -2.6378800 -2.6378800 -1.1648235 -1.1648235 -0.3949062 -0.3949062 -0.3315229 -0.3315229 0.1740885 0.1740885 0.6167673 0.6167673 0.6847867 0.6847867 0.7219636 0.7219636 0.8011531 0.8011531 0.8449332 0.8449332 0.8596711 0.8596711 0.9049783 0.9049783 0.9391523 0.9391523 0.9491168 0.9491168 0.9634621 0.9634621 1.1365592 1.1365592 1.1769304 1.1769304 1.2570376 1.2570376 1.3378318 1.3378318 1.4799108 1.4799108 1.5639017 1.5639017 1.9484418 1.9484418 2.1074085 2.1074085 2.3220411 2.3220411 2.4543722 2.4543722 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.250 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 1.00000 0.80000 -0.80000 15 MATRIX SIZE= 110 WEIGHT=12.00 EIGENVALUES ARE: -2.6396187 -2.6396187 -1.1592808 -1.1592808 -0.3599888 -0.3599888 -0.3254265 -0.3254265 0.1123254 0.1123254 0.6691719 0.6691719 0.7013240 0.7013240 0.7256514 0.7256514 0.7985638 0.7985638 0.8701397 0.8701397 0.8818209 0.8818209 0.9068272 0.9068272 0.9688970 0.9688970 0.9801844 0.9801844 0.9954799 0.9954799 1.0728793 1.0728793 1.1542223 1.1542223 1.1678949 1.1678949 1.2549038 1.2549038 1.3732744 1.3732744 1.4202859 1.4202859 1.8206647 1.8206647 2.3032730 2.3032730 2.4770905 2.4770905 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.270 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.40000 0.00000 0.00000 16 MATRIX SIZE= 112 WEIGHT= 6.00 EIGENVALUES ARE: -2.6382495 -2.6382495 -1.1635546 -1.1635546 -0.3777362 -0.3777362 -0.3405856 -0.3405856 0.1437622 0.1437622 0.6249764 0.6249764 0.7260287 0.7260287 0.7368222 0.7368222 0.7941831 0.7941831 0.8473247 0.8473247 0.8721651 0.8721651 0.9040391 0.9040391 0.9463762 0.9463762 0.9660348 0.9660348 1.0129029 1.0129029 1.0325438 1.0325438 1.2557843 1.2557843 1.2593901 1.2593901 1.2927483 1.2927483 1.2976593 1.2976593 1.6093096 1.6093096 1.9130689 1.9130689 2.2103883 2.2103883 2.3407098 2.3407098 2.3779708 2.3779708 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.290 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.50000 0.10000 -0.10000 17 MATRIX SIZE= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.6367446 -2.6367446 -1.1682454 -1.1682454 -0.4018372 -0.4018372 -0.3479026 -0.3479026 0.1714374 0.1714374 0.6155559 0.6155559 0.7242988 0.7242988 0.7349538 0.7349538 0.7959828 0.7959828 0.8343154 0.8343154 0.8552323 0.8552323 0.9036222 0.9036222 0.9286450 0.9286450 0.9431047 0.9431047 0.9978341 0.9978341 1.0459089 1.0459089 1.3084411 1.3084411 1.3268822 1.3268822 1.3669545 1.3669545 1.3817619 1.3817619 1.6978153 1.6978153 2.0149622 2.0149622 2.0708825 2.0708825 2.1924830 2.1924830 2.3263839 2.3263839 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.310 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.60000 0.20000 -0.20000 18 MATRIX SIZE= 108 WEIGHT=24.00 EIGENVALUES ARE: -2.6351453 -2.6351453 -1.1732287 -1.1732287 -0.4257908 -0.4257908 -0.3547441 -0.3547441 0.2009992 0.2009992 0.6081283 0.6081283 0.7112071 0.7112071 0.7303270 0.7303270 0.8060612 0.8060612 0.8249989 0.8249989 0.8388687 0.8388687 0.9032230 0.9032230 0.9149104 0.9149104 0.9286124 0.9286124 0.9631483 0.9631483 1.0836060 1.0836060 1.3719935 1.3719935 1.3979498 1.3979498 1.4547135 1.4547135 1.5067238 1.5067238 1.7457081 1.7457081 1.8924794 1.8924794 2.0563243 2.0563243 2.1708732 2.1708732 2.3479137 2.3479137 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.330 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.70000 0.30000 -0.30000 19 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6340645 -2.6340645 -1.1765822 -1.1765822 -0.4406801 -0.4406801 -0.3599310 -0.3599310 0.2273764 0.2273764 0.5881433 0.5881433 0.6975299 0.6975299 0.7340049 0.7340049 0.8143587 0.8143587 0.8206915 0.8206915 0.8302120 0.8302120 0.8996002 0.8996002 0.9102721 0.9102721 0.9234696 0.9234696 0.9430183 0.9430183 1.1445916 1.1445916 1.3584207 1.3584207 1.4086830 1.4086830 1.5576648 1.5576648 1.6560307 1.6560307 1.7715210 1.7715210 1.7969442 1.7969442 1.9965982 1.9965982 2.1486083 2.1486083 2.4554525 2.4554525 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.360 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.80000 0.40000 -0.40000 20 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6339218 -2.6339218 -1.1770378 -1.1770378 -0.4434210 -0.4434210 -0.3606069 -0.3606069 0.2455461 0.2455461 0.5655839 0.5655839 0.6826518 0.6826518 0.7423790 0.7423790 0.8148641 0.8148641 0.8199107 0.8199107 0.8302332 0.8302332 0.8989593 0.8989593 0.9103779 0.9103779 0.9240531 0.9240531 0.9358747 0.9358747 1.2322707 1.2322707 1.2963358 1.2963358 1.3501205 1.3501205 1.5621524 1.5621524 1.7323351 1.7323351 1.7804807 1.7804807 1.8449391 1.8449391 2.0108027 2.0108027 2.0852693 2.0852693 2.4451951 2.4451951 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.380 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.50000 -0.50000 21 MATRIX SIZE= 106 WEIGHT=24.00 EIGENVALUES ARE: -2.6347726 -2.6347726 -1.1744355 -1.1744355 -0.4340972 -0.4340972 -0.3551707 -0.3551707 0.2448819 0.2448819 0.5584937 0.5584937 0.6729164 0.6729164 0.7437824 0.7437824 0.8138102 0.8138102 0.8196618 0.8196618 0.8362103 0.8362103 0.9024877 0.9024877 0.9138837 0.9138837 0.9275649 0.9275649 0.9377553 0.9377553 1.2439479 1.2439479 1.2636257 1.2636257 1.3253913 1.3253913 1.4551475 1.4551475 1.6608703 1.6608703 1.7923922 1.7923922 1.8842955 1.8842955 2.0536946 2.0536946 2.2065725 2.2065725 2.3954986 2.3954986 2.4747516 2.4747516 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.400 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.60000 -0.60000 22 MATRIX SIZE= 106 WEIGHT=12.00 EIGENVALUES ARE: -2.6362860 -2.6362860 -1.1697753 -1.1697753 -0.4159368 -0.4159368 -0.3442953 -0.3442953 0.2172957 0.2172957 0.5776625 0.5776625 0.6734768 0.6734768 0.7367094 0.7367094 0.8062904 0.8062904 0.8286176 0.8286176 0.8477484 0.8477484 0.9045414 0.9045414 0.9238517 0.9238517 0.9372460 0.9372460 0.9475527 0.9475527 1.1826502 1.1826502 1.2203572 1.2203572 1.3311328 1.3311328 1.3677858 1.3677858 1.5580650 1.5580650 1.6964748 1.6964748 1.9549919 1.9549919 2.0579116 2.0579116 2.2851465 2.2851465 2.4232063 2.4232063 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.420 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.60000 0.00000 0.00000 23 MATRIX SIZE= 112 WEIGHT= 6.00 EIGENVALUES ARE: -2.6356890 -2.6356890 -1.1714337 -1.1714337 -0.4103083 -0.4103083 -0.3583208 -0.3583208 0.1569135 0.1569135 0.6466963 0.6466963 0.7381818 0.7381818 0.7539331 0.7539331 0.7885342 0.7885342 0.8290336 0.8290336 0.8456354 0.8456354 0.9023883 0.9023883 0.9213779 0.9213779 0.9341571 0.9341571 1.0210566 1.0210566 1.0422709 1.0422709 1.3236935 1.3236935 1.3592295 1.3592295 1.4012281 1.4012281 1.4231442 1.4231442 1.7490497 1.7490497 1.9855675 1.9855675 2.1186537 2.1186537 2.1478247 2.1478247 2.1822363 2.1822363 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.440 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.70000 0.10000 -0.10000 24 MATRIX SIZE= 110 WEIGHT=24.00 EIGENVALUES ARE: -2.6344540 -2.6344540 -1.1751842 -1.1751842 -0.4238719 -0.4238719 -0.3669501 -0.3669501 0.1549484 0.1549484 0.6724384 0.6724384 0.7373505 0.7373505 0.7647100 0.7647100 0.7947189 0.7947189 0.8248070 0.8248070 0.8340273 0.8340273 0.9024469 0.9024469 0.9138941 0.9138941 0.9241053 0.9241053 1.0074463 1.0074463 1.0486269 1.0486269 1.3957154 1.3957154 1.4202977 1.4202977 1.4530257 1.4530257 1.4777302 1.4777302 1.7662607 1.7662607 1.8418446 1.8418446 2.0825325 2.0825325 2.1514568 2.1514568 2.2850234 2.2850234 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.470 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.80000 0.20000 -0.20000 25 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6335130 -2.6335130 -1.1780194 -1.1780194 -0.4332678 -0.4332678 -0.3763077 -0.3763077 0.1696102 0.1696102 0.6623608 0.6623608 0.7261383 0.7261383 0.7862996 0.7862996 0.8094138 0.8094138 0.8228820 0.8228820 0.8276395 0.8276395 0.9012674 0.9012674 0.9097033 0.9097033 0.9180348 0.9180348 0.9709956 0.9709956 1.0733812 1.0733812 1.4081759 1.4081759 1.4571247 1.4571247 1.5317891 1.5317891 1.5681980 1.5681980 1.7113057 1.7113057 1.8016544 1.8016544 2.0612221 2.0612221 2.1608733 2.1608733 2.4551800 2.4551800 2.4946662 2.4946662 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.490 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.90000 0.30000 -0.30000 26 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.6332287 -2.6332287 -1.1788817 -1.1788817 -0.4371058 -0.4371058 -0.3803480 -0.3803480 0.1971599 0.1971599 0.6283865 0.6283865 0.7083920 0.7083920 0.7932822 0.7932822 0.8141803 0.8141803 0.8224011 0.8224011 0.8314331 0.8314331 0.8992852 0.8992852 0.9097205 0.9097205 0.9173157 0.9173157 0.9466593 0.9466593 1.1306926 1.1306926 1.3466585 1.3466585 1.4023963 1.4023963 1.5717874 1.5717874 1.6765988 1.6765988 1.7124679 1.7124679 1.8801695 1.8801695 2.0388634 2.0388634 2.1530074 2.1530074 2.3929254 2.3929254 2.4881762 2.4881762 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.510 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.40000 -0.40000 27 MATRIX SIZE= 106 WEIGHT=12.00 EIGENVALUES ARE: -2.6337109 -2.6337109 -1.1775061 -1.1775061 -0.4374139 -0.4374139 -0.3726827 -0.3726827 0.2276588 0.2276588 0.5876077 0.5876077 0.6876458 0.6876458 0.7749751 0.7749751 0.8139782 0.8139782 0.8225052 0.8225052 0.8318576 0.8318576 0.9014866 0.9014866 0.9108485 0.9108485 0.9214896 0.9214896 0.9368241 0.9368241 1.2259366 1.2259366 1.2953862 1.2953862 1.3272657 1.3272657 1.4877956 1.4877956 1.7778244 1.7778244 1.7856455 1.7856455 1.8681939 1.8681939 2.0101710 2.0101710 2.1984380 2.1984380 2.3697236 2.3697236 2.4630375 2.4630375 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.530 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.80000 0.00000 0.00000 28 MATRIX SIZE= 108 WEIGHT= 6.00 EIGENVALUES ARE: -2.6336592 -2.6336592 -1.1775438 -1.1775438 -0.4295412 -0.4295412 -0.3720659 -0.3720659 0.1263476 0.1263476 0.7127668 0.7127668 0.7484830 0.7484830 0.7819270 0.7819270 0.8054195 0.8054195 0.8244602 0.8244602 0.8264566 0.8264566 0.9010935 0.9010935 0.9116179 0.9116179 0.9194444 0.9194444 1.0366539 1.0366539 1.0552449 1.0552449 1.3721995 1.3721995 1.4407428 1.4407428 1.4904487 1.4904487 1.5220456 1.5220456 1.7503033 1.7503033 1.7557057 1.7557057 2.0961530 2.0961530 2.1593171 2.1593171 2.3497406 2.3497406 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.550 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.10000 -0.10000 29 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6330653 -2.6330653 -1.1793023 -1.1793023 -0.4334295 -0.4334295 -0.3792438 -0.3792438 0.1258498 0.1258498 0.7107953 0.7107953 0.7458735 0.7458735 0.7918899 0.7918899 0.8215310 0.8215310 0.8237132 0.8237132 0.8380393 0.8380393 0.9002847 0.9002847 0.9097555 0.9097555 0.9162118 0.9162118 1.0198991 1.0198991 1.0561309 1.0561309 1.4337004 1.4337004 1.4657944 1.4657944 1.5090397 1.5090397 1.5269573 1.5269573 1.6691508 1.6691508 1.7675557 1.7675557 2.1188981 2.1188981 2.1992044 2.1992044 2.4007228 2.4007228 2.4376309 2.4376309 2.4842919 2.4842919 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.570 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.20000 -0.20000 30 MATRIX SIZE= 102 WEIGHT=12.00 EIGENVALUES ARE: -2.6329009 -2.6329009 -1.1797774 -1.1797774 -0.4334116 -0.4334116 -0.3865512 -0.3865512 0.1526357 0.1526357 0.6804221 0.6804221 0.7321532 0.7321532 0.8105001 0.8105001 0.8196914 0.8196914 0.8253213 0.8253213 0.8371217 0.8371217 0.8994171 0.8994171 0.9093623 0.9093623 0.9137694 0.9137694 0.9766959 0.9766959 1.0703611 1.0703611 1.4098325 1.4098325 1.4618828 1.4618828 1.5551498 1.5551498 1.5984394 1.5984394 1.6180906 1.6180906 1.8518258 1.8518258 2.0914986 2.0914986 2.2263809 2.2263809 2.3154228 2.3154228 2.4261761 2.4261761 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.590 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.00000 0.00000 31 MATRIX SIZE= 100 WEIGHT= 3.00 EIGENVALUES ARE: -2.6328935 -2.6328935 -1.1798136 -1.1798136 -0.4355110 -0.4355110 -0.3772156 -0.3772156 0.1093370 0.1093370 0.7275970 0.7275970 0.7524931 0.7524931 0.7781424 0.7781424 0.8203567 0.8203567 0.8235294 0.8235294 0.8605223 0.8605223 0.8998823 0.8998823 0.9099301 0.9099301 0.9165273 0.9165273 1.0454246 1.0454246 1.0644903 1.0644903 1.3916235 1.3916235 1.4776770 1.4776770 1.5104432 1.5104432 1.5483507 1.5483507 1.6586602 1.6586602 1.7163979 1.7163979 2.1586466 2.1586466 2.2620985 2.2620985 2.3739037 2.3739037 2.3754309 2.3754309 2.4569947 2.4569947 2.4936587 2.4936587 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.620 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.40000 0.20000 0.00000 32 MATRIX SIZE= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.6376983 -2.6376983 -1.1653323 -1.1653323 -0.3924747 -0.3924747 -0.3381944 -0.3381944 0.1684958 0.1684958 0.6138479 0.6138479 0.7025548 0.7025548 0.7315870 0.7315870 0.7987906 0.7987906 0.8419239 0.8419239 0.8624478 0.8624478 0.9048193 0.9048193 0.9383229 0.9383229 0.9509392 0.9509392 0.9778184 0.9778184 1.0784154 1.0784154 1.2445452 1.2445452 1.2794963 1.2794963 1.3064735 1.3064735 1.4211542 1.4211542 1.6202378 1.6202378 1.9592021 1.9592021 2.1011342 2.1011342 2.3015218 2.3015218 2.4542506 2.4542506 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.640 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.50000 0.30000 -0.10000 33 MATRIX SIZE= 108 WEIGHT=48.00 EIGENVALUES ARE: -2.6359710 -2.6359710 -1.1707384 -1.1707384 -0.4190308 -0.4190308 -0.3466696 -0.3466696 0.2118669 0.2118669 0.5858726 0.5858726 0.6876857 0.6876857 0.7321445 0.7321445 0.8057041 0.8057041 0.8276976 0.8276976 0.8451000 0.8451000 0.9039578 0.9039578 0.9208871 0.9208871 0.9338853 0.9338853 0.9542136 0.9542136 1.1223033 1.1223033 1.2929026 1.2929026 1.3533760 1.3533760 1.3978581 1.3978581 1.5296052 1.5296052 1.7179941 1.7179941 1.9442722 1.9442722 2.0738036 2.0738036 2.2087163 2.2087163 2.3601446 2.3601446 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.660 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.60000 0.40000 -0.20000 34 MATRIX SIZE= 106 WEIGHT=48.00 EIGENVALUES ARE: -2.6345671 -2.6345671 -1.1751180 -1.1751180 -0.4385123 -0.4385123 -0.3530183 -0.3530183 0.2430325 0.2430325 0.5638010 0.5638010 0.6828629 0.6828629 0.7274869 0.7274869 0.8139166 0.8139166 0.8199143 0.8199143 0.8329408 0.8329408 0.9005569 0.9005569 0.9122100 0.9122100 0.9259712 0.9259712 0.9401514 0.9401514 1.1789846 1.1789846 1.3352780 1.3352780 1.3625461 1.3625461 1.5091774 1.5091774 1.6448944 1.6448944 1.7867743 1.7867743 1.8579774 1.8579774 2.0108163 2.0108163 2.1532401 2.1532401 2.4050609 2.4050609 2.4985407 2.4985407 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.680 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.70000 0.50000 -0.30000 35 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6340292 -2.6340292 -1.1767947 -1.1767947 -0.4455633 -0.4455633 -0.3553931 -0.3553931 0.2541045 0.2541045 0.5548449 0.5548449 0.6838308 0.6838308 0.7239897 0.7239897 0.8150560 0.8150560 0.8189582 0.8189582 0.8294978 0.8294978 0.8982947 0.8982947 0.9102529 0.9102529 0.9247159 0.9247159 0.9359595 0.9359595 1.2488863 1.2488863 1.2668196 1.2668196 1.3942815 1.3942815 1.5698904 1.5698904 1.7242154 1.7242154 1.7750926 1.7750926 1.8420594 1.8420594 1.9786696 1.9786696 2.0737216 2.0737216 2.4601488 2.4601488 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.690 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.60000 0.20000 0.00000 36 MATRIX SIZE= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.6353789 -2.6353789 -1.1724273 -1.1724273 -0.4176379 -0.4176379 -0.3584187 -0.3584187 0.1799972 0.1799972 0.6283459 0.6283459 0.7186074 0.7186074 0.7469518 0.7469518 0.7996899 0.7996899 0.8266064 0.8266064 0.8425389 0.8425389 0.9036347 0.9036347 0.9183862 0.9183862 0.9308241 0.9308241 0.9800590 0.9800590 1.0692726 1.0692726 1.3517688 1.3517688 1.3872161 1.3872161 1.4144497 1.4144497 1.4678317 1.4678317 1.7514143 1.7514143 1.9223447 1.9223447 2.0853453 2.0853453 2.1931560 2.1931560 2.2524159 2.2524159 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.700 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.70000 0.30000 -0.10000 37 MATRIX SIZE= 108 WEIGHT=48.00 EIGENVALUES ARE: -2.6341217 -2.6341217 -1.1762464 -1.1762464 -0.4311153 -0.4311153 -0.3690565 -0.3690565 0.1933730 0.1933730 0.6284158 0.6284158 0.7129965 0.7129965 0.7598550 0.7598550 0.8098250 0.8098250 0.8223249 0.8223249 0.8324957 0.8324957 0.9033499 0.9033499 0.9113333 0.9113333 0.9213939 0.9213939 0.9573487 0.9573487 1.1038137 1.1038137 1.3688653 1.3688653 1.4257993 1.4257993 1.4731540 1.4731540 1.5977385 1.5977385 1.7914917 1.7914917 1.8036272 1.8036272 2.0399716 2.0399716 2.1753280 2.1753280 2.4005907 2.4005907 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.710 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.80000 0.40000 -0.20000 38 MATRIX SIZE= 104 WEIGHT=48.00 EIGENVALUES ARE: -2.6334561 -2.6334561 -1.1782534 -1.1782534 -0.4379536 -0.4379536 -0.3755420 -0.3755420 0.2093112 0.2093112 0.6103859 0.6103859 0.7089759 0.7089759 0.7720461 0.7720461 0.8142470 0.8142470 0.8218858 0.8218858 0.8312375 0.8312375 0.9000317 0.9000317 0.9100151 0.9100151 0.9183892 0.9183892 0.9433342 0.9433342 1.1573909 1.1573909 1.2937536 1.2937536 1.4439155 1.4439155 1.5770974 1.5770974 1.6419290 1.6419290 1.7710426 1.7710426 1.8387033 1.8387033 2.0323859 2.0323859 2.1294637 2.1294637 2.4477559 2.4477559 2.4916795 2.4916795 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.720 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.50000 -0.30000 39 MATRIX SIZE= 106 WEIGHT=48.00 EIGENVALUES ARE: -2.6336402 -2.6336402 -1.1777185 -1.1777185 -0.4375613 -0.4375613 -0.3734257 -0.3734257 0.2223117 0.2223117 0.5929897 0.5929897 0.6978173 0.6978173 0.7699702 0.7699702 0.8140475 0.8140475 0.8221642 0.8221642 0.8316808 0.8316808 0.9012485 0.9012485 0.9107425 0.9107425 0.9195975 0.9195975 0.9390796 0.9390796 1.2199176 1.2199176 1.2463641 1.2463641 1.4030253 1.4030253 1.5159736 1.5159736 1.7079871 1.7079871 1.8145458 1.8145458 1.8489164 1.8489164 2.0125810 2.0125810 2.1535227 2.1535227 2.4152776 2.4152776 2.4775686 2.4775686 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.730 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.60000 -0.40000 40 MATRIX SIZE= 106 WEIGHT=24.00 EIGENVALUES ARE: -2.6346025 -2.6346025 -1.1748571 -1.1748571 -0.4306982 -0.4306982 -0.3622523 -0.3622523 0.2246307 0.2246307 0.5840892 0.5840892 0.6866542 0.6866542 0.7539940 0.7539940 0.8121453 0.8121453 0.8208784 0.8208784 0.8364443 0.8364443 0.9041366 0.9041366 0.9137752 0.9137752 0.9248217 0.9248217 0.9435631 0.9435631 1.1679367 1.1679367 1.3276347 1.3276347 1.3521518 1.3521518 1.4322398 1.4322398 1.6468289 1.6468289 1.7955828 1.7955828 1.8636746 1.8636746 2.0543608 2.0543608 2.2218606 2.2218606 2.3822376 2.3822376 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.740 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.80000 0.20000 0.00000 41 MATRIX SIZE= 106 WEIGHT=24.00 EIGENVALUES ARE: -2.6335479 -2.6335479 -1.1778765 -1.1778765 -0.4301093 -0.4301093 -0.3770097 -0.3770097 0.1489708 0.1489708 0.6867677 0.6867677 0.7371959 0.7371959 0.7931573 0.7931573 0.8036085 0.8036085 0.8233380 0.8233380 0.8266375 0.8266375 0.9019293 0.9019293 0.9105180 0.9105180 0.9179909 0.9179909 0.9894830 0.9894830 1.0722118 1.0722118 1.4110683 1.4110683 1.4365248 1.4365248 1.5024973 1.5024973 1.5419340 1.5419340 1.7323680 1.7323680 1.7909028 1.7909028 2.0729823 2.0729823 2.1576249 2.1576249 2.4104198 2.4104198 2.4912326 2.4912326 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.760 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.90000 0.30000 -0.10000 42 MATRIX SIZE= 104 WEIGHT=48.00 EIGENVALUES ARE: -2.6330090 -2.6330090 -1.1794518 -1.1794518 -0.4315825 -0.4315825 -0.3880181 -0.3880181 0.1637187 0.1637187 0.6661621 0.6661621 0.7320313 0.7320313 0.8093662 0.8093662 0.8168968 0.8168968 0.8219810 0.8219810 0.8324044 0.8324044 0.9007107 0.9007107 0.9091445 0.9091445 0.9137821 0.9137821 0.9634396 0.9634396 1.0989403 1.0989403 1.3532698 1.3532698 1.4832234 1.4832234 1.5191683 1.5191683 1.6154068 1.6154068 1.6862550 1.6862550 1.8544935 1.8544935 2.0682455 2.0682455 2.1802213 2.1802213 2.3889626 2.3889626 2.4260728 2.4260728 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.770 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.40000 -0.20000 43 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6330444 -2.6330444 -1.1793659 -1.1793659 -0.4331748 -0.4331748 -0.3885747 -0.3885747 0.1918890 0.1918890 0.6308644 0.6308644 0.7186406 0.7186406 0.8048756 0.8048756 0.8135872 0.8135872 0.8224048 0.8224048 0.8360631 0.8360631 0.9004569 0.9004569 0.9099357 0.9099357 0.9140762 0.9140762 0.9461551 0.9461551 1.1506689 1.1506689 1.2826036 1.2826036 1.4558366 1.4558366 1.5476914 1.5476914 1.6152692 1.6152692 1.7884959 1.7884959 1.9220921 1.9220921 2.0009160 2.0009160 2.1860291 2.1860291 2.3453929 2.3453929 2.4704890 2.4704890 2.4861011 2.4861011 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.780 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.20000 0.00000 44 MATRIX SIZE= 102 WEIGHT=12.00 EIGENVALUES ARE: -2.6328596 -2.6328596 -1.1798922 -1.1798922 -0.4329682 -0.4329682 -0.3849509 -0.3849509 0.1319933 0.1319933 0.7024004 0.7024004 0.7433869 0.7433869 0.7990625 0.7990625 0.8200431 0.8200431 0.8242759 0.8242759 0.8496570 0.8496570 0.8998007 0.8998007 0.9092122 0.9092122 0.9144586 0.9144586 0.9941932 0.9941932 1.0770973 1.0770973 1.4235077 1.4235077 1.4448804 1.4448804 1.5292248 1.5292248 1.5774810 1.5774810 1.6345640 1.6345640 1.7972400 1.7972400 2.1237778 2.1237778 2.2409513 2.2409513 2.3474906 2.3474906 2.3600125 2.3600125 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.790 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.80000 0.40000 0.00000 45 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6332921 -2.6332921 -1.1786410 -1.1786410 -0.4315621 -0.4315621 -0.3854689 -0.3854689 0.1911859 0.1911859 0.6308503 0.6308503 0.7219983 0.7219983 0.7915209 0.7915209 0.8128858 0.8128858 0.8229363 0.8229363 0.8322361 0.8322361 0.9032402 0.9032402 0.9104014 0.9104014 0.9136706 0.9136706 0.9482303 0.9482303 1.1515101 1.1515101 1.2872952 1.2872952 1.4600935 1.4600935 1.5009420 1.5009420 1.6554789 1.6554789 1.7734740 1.7734740 1.8709448 1.8709448 2.0184931 2.0184931 2.1624031 2.1624031 2.4232559 2.4232559 2.4667805 2.4667805 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.800 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.50000 -0.10000 46 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.6329745 -2.6329745 -1.1795440 -1.1795440 -0.4298395 -0.4298395 -0.3938530 -0.3938530 0.1911726 0.1911726 0.6284223 0.6284223 0.7275203 0.7275203 0.8047161 0.8047161 0.8133652 0.8133652 0.8218797 0.8218797 0.8394101 0.8394101 0.9016272 0.9016272 0.9099864 0.9099864 0.9115870 0.9115870 0.9450323 0.9450323 1.2043836 1.2043836 1.2101875 1.2101875 1.4914944 1.4914944 1.5542607 1.5542607 1.5726806 1.5726806 1.8343609 1.8343609 1.8979651 1.8979651 2.0194900 2.0194900 2.1491357 2.1491357 2.3840875 2.3840875 2.4406193 2.4406193 2.4731351 2.4731351 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.810 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.40000 0.00000 47 MATRIX SIZE= 104 WEIGHT=12.00 EIGENVALUES ARE: -2.6328035 -2.6328035 -1.1800098 -1.1800098 -0.4256891 -0.4256891 -0.4001051 -0.4001051 0.1738128 0.1738128 0.6491857 0.6491857 0.7360748 0.7360748 0.8121469 0.8121469 0.8179629 0.8179629 0.8213229 0.8213229 0.8450263 0.8450263 0.9010040 0.9010040 0.9077744 0.9077744 0.9116235 0.9116235 0.9510676 0.9510676 1.1481065 1.1481065 1.2748514 1.2748514 1.4919879 1.4919879 1.5252006 1.5252006 1.5828020 1.5828020 1.7842338 1.7842338 1.9058221 1.9058221 2.0379582 2.0379582 2.1883899 2.1883899 2.3388087 2.3388087 2.3937612 2.3937612 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 47 TOTAL TIME: 0.820000000000000 read: 1.000000000000001E-002 alm: 0.110000000000000 hmsec: 0.610000000000000 write: 3.999999999999992E-002