*********** spin-orbit calculation ************** non-spin polarized case LMAX= 4 S-O eigenvectors and eigenvalues Emin= -10.0000 Emax= 1.5000 0.0 0.0 angle (M,z), angle (M,x) deg 284 0 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE 0.30 -0.41 0.65 0.69 0.30 0.30 0.30 for lo: 0.30 -0.41 0.65 0.69 -2.50 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 0.5597257522E+00 0.4196141009E+00 0.1635616955E-01 -0.2805744954E+00 0.4956844161E-01 1 0.2078872965E+00 -0.3032979862E+00 -0.2690678036E+00 -0.3959514899E+00 0.1174149229E+00 2 -0.4824956289E+00 0.6453615861E-04 0.1233512379E+00 0.3397248728E+00 0.2298824884E-01 3 -0.2760107103E+00 0.9344043354E-03 0.4590292863E+00 0.5924459975E+00 0.4308295213E+00 4 0.7833305033E+00 0.1068938288E+01 -0.5035315371E-01 -0.2779586597E+00 0.3373892254E-02 LO COEFFICIENT: l,A,B,C 0 0.13014 -4.45337 0.00000 LO COEFFICIENT: l,A,B,C 0 0.21184 0.00000 0.90524 LO COEFFICIENT: l,A,B,C 1 0.96670 0.74689 0.00000 LO COEFFICIENT: l,A,B,C 1 0.00874 0.00000 -1.00843 LO COEFFICIENT: l,A,B,C 2 0.86011 3.36438 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93018 0.55931 0.00000 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -0.45 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -0.45 0.30 999.00 999.00 0.50 997.00 999.00 999.00 999.00 999.00 999.00 999.00 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.4767192136E+00 0.7229047480E-03 0.2170890418E+00 0.4370375213E+00 0.6691086936E-01 1 0.4792588693E+00 -0.1581834433E-01 -0.2270846806E+00 -0.4275672151E+00 0.8142604204E-01 2 0.7712012053E+00 0.6019141506E+00 -0.7454785953E-01 -0.3285441680E+00 0.5978789555E-02 3 0.9034561571E+00 0.1165944075E+01 -0.4855293060E-01 -0.2934377871E+00 0.2019255583E-02 4 0.1009669166E+01 0.1786782743E+01 -0.3586109278E-01 -0.2699587928E+00 0.9318007462E-03 LO COEFFICIENT: l,A,B,C 0 0.86951 1.90942 0.00000 LO COEFFICIENT: l,A,B,C 0 0.81759 0.00000 -1.75089 LO COEFFICIENT: l,A,B,C 1 0.85665 1.80794 0.00000 Seclr4(Cholesky complete) : 0.000 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= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 98 WEIGHT= 1.00 EIGENVALUES ARE: -2.4614312 -2.4614312 -0.8512853 -0.8512853 -0.2115315 -0.2115315 -0.2115315 -0.2115315 0.1246651 0.1246651 0.7884036 0.7884036 0.7884036 0.7884036 0.8008439 0.8008439 0.8833994 0.8833994 0.9999360 0.9999360 1.0038689 1.0038689 1.0038689 1.0038689 1.0673293 1.0673293 1.0673293 1.0673293 1.0979231 1.0979231 1.2067670 1.2067670 1.2067670 1.2067670 1.2209809 1.2209809 1.2808593 1.2808593 1.2808593 1.2808593 1.3210595 1.3210595 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.08333 0.08333 -0.08333 2 MATRIX SIZE= 104 WEIGHT= 8.00 EIGENVALUES ARE: -2.4608294 -2.4608294 -0.8544758 -0.8544758 -0.2282700 -0.2282700 -0.2127719 -0.2127719 0.1478931 0.1478931 0.7778099 0.7778099 0.7844418 0.7844418 0.7941191 0.7941191 0.8815357 0.8815357 0.9853078 0.9853078 0.9879979 0.9879979 1.0019882 1.0019882 1.0659586 1.0659586 1.0813890 1.0813890 1.0999618 1.0999618 1.1648292 1.1648292 1.1736098 1.1736098 1.2173677 1.2173677 1.3537854 1.3537854 1.3564363 1.3564363 1.3586531 1.3586531 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.16667 0.16667 -0.16667 3 MATRIX SIZE= 104 WEIGHT= 8.00 EIGENVALUES ARE: -2.4591795 -2.4591795 -0.8607293 -0.8607293 -0.2652132 -0.2652132 -0.2156819 -0.2156819 0.2038233 0.2038233 0.7421487 0.7421487 0.7730383 0.7730383 0.7806225 0.7806225 0.8796846 0.8796846 0.9598607 0.9598607 0.9624830 0.9624830 1.0000686 1.0000686 1.0458283 1.0458283 1.0621954 1.0621954 1.0805993 1.0805993 1.1823493 1.1823493 1.1892727 1.1892727 1.2418533 1.2418533 1.4318863 1.4318863 1.4710951 1.4710951 1.4762145 1.4762145 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.25000 0.25000 -0.25000 4 MATRIX SIZE= 104 WEIGHT= 8.00 EIGENVALUES ARE: -2.4569118 -2.4569118 -0.8690022 -0.8690022 -0.3042647 -0.3042647 -0.2195112 -0.2195112 0.2710551 0.2710551 0.6890190 0.6890190 0.7561641 0.7561641 0.7633694 0.7633694 0.8839461 0.8839461 0.9390666 0.9390666 0.9402043 0.9402043 0.9958285 0.9958285 1.0286026 1.0286026 1.0299512 1.0299512 1.0517270 1.0517270 1.2495519 1.2495519 1.2527391 1.2527391 1.2816935 1.2816935 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.33333 0.33333 -0.33333 5 MATRIX SIZE= 104 WEIGHT= 8.00 EIGENVALUES ARE: -2.4546275 -2.4546275 -0.8776048 -0.8776048 -0.3358491 -0.3358491 -0.2232151 -0.2232151 0.3356432 0.3356432 0.6314613 0.6314613 0.7381793 0.7381793 0.7459072 0.7459072 0.8945511 0.8945511 0.9211640 0.9211640 0.9285440 0.9285440 0.9888951 0.9888951 1.0107121 1.0107121 1.0207121 1.0207121 1.0367713 1.0367713 1.3112366 1.3112366 1.3273225 1.3273225 1.3454752 1.3454752 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.41667 0.41667 -0.41667 6 MATRIX SIZE= 98 WEIGHT= 8.00 EIGENVALUES ARE: -2.4529448 -2.4529448 -0.8824880 -0.8824880 -0.3549240 -0.3549240 -0.2258173 -0.2258173 0.3881621 0.3881621 0.5814326 0.5814326 0.7245989 0.7245989 0.7330568 0.7330568 0.9040681 0.9040681 0.9104704 0.9104704 0.9237634 0.9237634 0.9842733 0.9842733 1.0013524 1.0013524 1.0194833 1.0194833 1.0302444 1.0302444 1.3593172 1.3593172 1.3949950 1.3949950 1.4144182 1.4144182 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE= 98 WEIGHT= 4.00 EIGENVALUES ARE: -2.4523266 -2.4523266 -0.8842561 -0.8842561 -0.3613774 -0.3613774 -0.2267245 -0.2267245 0.4118783 0.4118783 0.5581737 0.5581737 0.7195791 0.7195791 0.7283586 0.7283586 0.9068994 0.9068994 0.9069981 0.9069981 0.9232720 0.9232720 0.9832484 0.9832484 0.9986161 0.9986161 1.0198054 1.0198054 1.0283668 1.0283668 1.3850784 1.3850784 1.4235822 1.4235822 1.4451804 1.4451804 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE= 106 WEIGHT= 6.00 EIGENVALUES ARE: -2.4606306 -2.4606306 -0.8555046 -0.8555046 -0.2298453 -0.2298453 -0.2168594 -0.2168594 0.1546555 0.1546555 0.7616704 0.7616704 0.7907152 0.7907152 0.7993244 0.7993244 0.8804303 0.8804303 0.9796767 0.9796767 0.9863358 0.9863358 1.0007772 1.0007772 1.0666174 1.0666174 1.0923885 1.0923885 1.0976741 1.0976741 1.1163447 1.1163447 1.2353431 1.2353431 1.2372521 1.2372521 1.2945657 1.2945657 1.3289177 1.3289177 1.4400407 1.4400407 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.4593348 -2.4593348 -0.8600736 -0.8600736 -0.2578466 -0.2578466 -0.2202782 -0.2202782 0.1966574 0.1966574 0.7296693 0.7296693 0.7868977 0.7868977 0.7949773 0.7949773 0.8775459 0.8775459 0.9590248 0.9590248 0.9686897 0.9686897 0.9984379 0.9984379 1.0510951 1.0510951 1.0690311 1.0690311 1.0929611 1.0929611 1.1289182 1.1289182 1.2372902 1.2372902 1.2616222 1.2616222 1.3765873 1.3765873 1.3833041 1.3833041 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.000, Horb= 0.000 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.4572790 -2.4572790 -0.8669615 -0.8669615 -0.2942950 -0.2942950 -0.2242103 -0.2242103 0.2548870 0.2548870 0.6900723 0.6900723 0.7707836 0.7707836 0.7834570 0.7834570 0.8793641 0.8793641 0.9393705 0.9393705 0.9478267 0.9478267 0.9961719 0.9961719 1.0292976 1.0292976 1.0404175 1.0404175 1.0640894 1.0640894 1.1757508 1.1757508 1.2838611 1.2838611 1.3049944 1.3049944 1.4661805 1.4661805 1.4989725 1.4989725 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.4550053 -2.4550053 -0.8754796 -0.8754796 -0.3269984 -0.3269984 -0.2285961 -0.2285961 0.3131882 0.3131882 0.6466654 0.6466654 0.7523532 0.7523532 0.7675821 0.7675821 0.8888449 0.8888449 0.9241639 0.9241639 0.9320070 0.9320070 0.9915620 0.9915620 1.0118321 1.0118321 1.0250276 1.0250276 1.0418072 1.0418072 1.2296521 1.2296521 1.3481190 1.3481190 1.3687079 1.3687079 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.50000 0.33333 -0.33333 12 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.4531248 -2.4531248 -0.8818466 -0.8818466 -0.3498766 -0.3498766 -0.2320098 -0.2320098 0.3612442 0.3612442 0.6061505 0.6061505 0.7398044 0.7398044 0.7518712 0.7518712 0.9007457 0.9007457 0.9131274 0.9131274 0.9244283 0.9244283 0.9858662 0.9858662 1.0020845 1.0020845 1.0195716 1.0195716 1.0315717 1.0315717 1.2892380 1.2892380 1.4014370 1.4014370 1.4285909 1.4285909 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.58333 0.41667 -0.41667 13 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4521520 -2.4521520 -0.8839922 -0.8839922 -0.3599145 -0.3599145 -0.2337739 -0.2337739 0.3896667 0.3896667 0.5797291 0.5797291 0.7310210 0.7310210 0.7462998 0.7462998 0.9063761 0.9063761 0.9080059 0.9080059 0.9230849 0.9230849 0.9834140 0.9834140 0.9980977 0.9980977 1.0190964 1.0190964 1.0277432 1.0277432 1.3532166 1.3532166 1.4093427 1.4093427 1.4460890 1.4460890 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.66667 0.50000 -0.50000 14 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4523562 -2.4523562 -0.8837227 -0.8837227 -0.3580482 -0.3580482 -0.2333987 -0.2333987 0.3865250 0.3865250 0.5818976 0.5818976 0.7262512 0.7262512 0.7536296 0.7536296 0.9059752 0.9059752 0.9085165 0.9085165 0.9233019 0.9233019 0.9838180 0.9838180 0.9989586 0.9989586 1.0190158 1.0190158 1.0280818 1.0280818 1.3615706 1.3615706 1.3994523 1.3994523 1.4198115 1.4198115 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.75000 0.58333 -0.58333 15 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.4536808 -2.4536808 -0.8796657 -0.8796657 -0.3436466 -0.3436466 -0.2308035 -0.2308035 0.3520868 0.3520868 0.6129706 0.6129706 0.7297792 0.7297792 0.7677652 0.7677652 0.8979681 0.8979681 0.9157600 0.9157600 0.9265433 0.9265433 0.9875381 0.9875381 1.0050737 1.0050737 1.0200762 1.0200762 1.0326869 1.0326869 1.3112420 1.3112420 1.3318075 1.3318075 1.4170667 1.4170667 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.83333 0.66667 -0.66667 16 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.4557600 -2.4557600 -0.8722338 -0.8722338 -0.3175173 -0.3175173 -0.2264552 -0.2264552 0.2986401 0.2986401 0.6594116 0.6594116 0.7413653 0.7413653 0.7830256 0.7830256 0.8863490 0.8863490 0.9281511 0.9281511 0.9369441 0.9369441 0.9937838 0.9937838 1.0179703 1.0179703 1.0282762 1.0282762 1.0435339 1.0435339 1.2468567 1.2468567 1.2772014 1.2772014 1.3614496 1.3614496 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.91667 0.75000 -0.75000 17 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.4580282 -2.4580282 -0.8644560 -0.8644560 -0.2834576 -0.2834576 -0.2213295 -0.2213295 0.2371538 0.2371538 0.7093739 0.7093739 0.7579630 0.7579630 0.7942756 0.7942756 0.8793979 0.8793979 0.9452253 0.9452253 0.9542163 0.9542163 0.9979154 0.9979154 1.0362024 1.0362024 1.0512425 1.0512425 1.0637066 1.0637066 1.1760416 1.1760416 1.2520506 1.2520506 1.2883023 1.2883023 1.4015234 1.4015234 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.83333 -0.83333 18 MATRIX SIZE= 102 WEIGHT=12.00 EIGENVALUES ARE: -2.4598799 -2.4598799 -0.8577019 -0.8577019 -0.2489906 -0.2489906 -0.2162820 -0.2162820 0.1807746 0.1807746 0.7522752 0.7522752 0.7749182 0.7749182 0.7971214 0.7971214 0.8793934 0.8793934 0.9671180 0.9671180 0.9739788 0.9739788 1.0003059 1.0003059 1.0555557 1.0555557 1.0764532 1.0764532 1.1018024 1.1018024 1.1225744 1.1225744 1.2168638 1.2168638 1.2466028 1.2466028 1.3302256 1.3302256 1.4350206 1.4350206 1.4648468 1.4648468 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE= 104 WEIGHT= 6.00 EIGENVALUES ARE: -2.4584538 -2.4584538 -0.8624702 -0.8624702 -0.2667464 -0.2667464 -0.2303173 -0.2303173 0.2155236 0.2155236 0.7033163 0.7033163 0.7982779 0.7982779 0.8059401 0.8059401 0.8719112 0.8719112 0.9487385 0.9487385 0.9624864 0.9624864 0.9944288 0.9944288 1.0478065 1.0478065 1.0508090 1.0508090 1.1064116 1.1064116 1.1222688 1.1222688 1.3052514 1.3052514 1.3077781 1.3077781 1.3384980 1.3384980 1.3720300 1.3720300 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.41667 0.08333 -0.08333 20 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.4567655 -2.4567655 -0.8683375 -0.8683375 -0.2922061 -0.2922061 -0.2367979 -0.2367979 0.2488065 0.2488065 0.6839830 0.6839830 0.7968276 0.7968276 0.8045038 0.8045038 0.8695993 0.8695993 0.9357008 0.9357008 0.9479336 0.9479336 0.9925003 0.9925003 1.0275790 1.0275790 1.0367541 1.0367541 1.0974354 1.0974354 1.1358454 1.1358454 1.3350669 1.3350669 1.3571179 1.3571179 1.4204085 1.4204085 1.4308835 1.4308835 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.16667 -0.16667 21 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.4547142 -2.4547142 -0.8760013 -0.8760013 -0.3204746 -0.3204746 -0.2426936 -0.2426936 0.2841725 0.2841725 0.6710355 0.6710355 0.7837244 0.7837244 0.7968135 0.7968135 0.8769464 0.8769464 0.9243997 0.9243997 0.9336433 0.9336433 0.9915743 0.9915743 1.0103315 1.0103315 1.0258358 1.0258358 1.0652575 1.0652575 1.1650008 1.1650008 1.3947872 1.3947872 1.4169912 1.4169912 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.58333 0.25000 -0.25000 22 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.4528479 -2.4528479 -0.8820818 -0.8820818 -0.3429613 -0.3429613 -0.2480500 -0.2480500 0.3149756 0.3149756 0.6557162 0.6557162 0.7708802 0.7708802 0.7892343 0.7892343 0.8914683 0.8914683 0.9157847 0.9157847 0.9243834 0.9243834 0.9886569 0.9886569 1.0002744 1.0002744 1.0185714 1.0185714 1.0414422 1.0414422 1.2059574 1.2059574 1.4398947 1.4398947 1.4670919 1.4670919 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.66667 0.33333 -0.33333 23 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4516738 -2.4516738 -0.8863226 -0.8863226 -0.3562311 -0.3562311 -0.2516784 -0.2516784 0.3389612 0.3389612 0.6354036 0.6354036 0.7564554 0.7564554 0.7921420 0.7921420 0.9030699 0.9030699 0.9105506 0.9105506 0.9219848 0.9219848 0.9843284 0.9843284 0.9968830 0.9968830 1.0158507 1.0158507 1.0303576 1.0303576 1.2626314 1.2626314 1.4283141 1.4283141 1.4731712 1.4731712 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.75000 0.41667 -0.41667 24 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4515150 -2.4515150 -0.8870975 -0.8870975 -0.3587461 -0.3587461 -0.2520116 -0.2520116 0.3534644 0.3534644 0.6184928 0.6184928 0.7421633 0.7421633 0.8019582 0.8019582 0.9061309 0.9061309 0.9091410 0.9091410 0.9228210 0.9228210 0.9836134 0.9836134 0.9966991 0.9966991 1.0160265 1.0160265 1.0265058 1.0265058 1.3341281 1.3341281 1.3803121 1.3803121 1.4273552 1.4273552 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.83333 0.50000 -0.50000 25 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4524153 -2.4524153 -0.8828981 -0.8828981 -0.3498093 -0.3498093 -0.2483471 -0.2483471 0.3515272 0.3515272 0.6156825 0.6156825 0.7335819 0.7335819 0.8099859 0.8099859 0.9021110 0.9021110 0.9114650 0.9114650 0.9246820 0.9246820 0.9872134 0.9872134 1.0001904 1.0001904 1.0173368 1.0173368 1.0278788 1.0278788 1.3314461 1.3314461 1.3527572 1.3527572 1.4083004 1.4083004 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.91667 0.58333 -0.58333 26 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.4541263 -2.4541263 -0.8768831 -0.8768831 -0.3316418 -0.3316418 -0.2412249 -0.2412249 0.3267573 0.3267573 0.6333567 0.6333567 0.7335099 0.7335099 0.8117896 0.8117896 0.8911048 0.8911048 0.9187627 0.9187627 0.9318789 0.9318789 0.9923388 0.9923388 1.0091193 1.0091193 1.0233471 1.0233471 1.0344258 1.0344258 1.2732289 1.2732289 1.3113742 1.3113742 1.4232882 1.4232882 1.4921602 1.4921602 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.66667 -0.66667 27 MATRIX SIZE= 100 WEIGHT=12.00 EIGENVALUES ARE: -2.4561812 -2.4561812 -0.8700126 -0.8700126 -0.3074997 -0.3074997 -0.2315503 -0.2315503 0.2838297 0.2838297 0.6679879 0.6679879 0.7423076 0.7423076 0.8070453 0.8070453 0.8823329 0.8823329 0.9299085 0.9299085 0.9428626 0.9428626 0.9954109 0.9954109 1.0225953 1.0225953 1.0371559 1.0371559 1.0456962 1.0456962 1.2115060 1.2115060 1.2950491 1.2950491 1.3690033 1.3690033 1.4097905 1.4097905 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.00000 0.00000 28 MATRIX SIZE= 104 WEIGHT= 6.00 EIGENVALUES ARE: -2.4555053 -2.4555053 -0.8727800 -0.8727800 -0.3024176 -0.3024176 -0.2479720 -0.2479720 0.2478405 0.2478405 0.6942368 0.6942368 0.8105875 0.8105875 0.8193848 0.8193848 0.8581618 0.8581618 0.9296008 0.9296008 0.9403803 0.9403803 0.9894494 0.9894494 1.0188691 1.0188691 1.0268383 1.0268383 1.1183323 1.1183323 1.1395321 1.1395321 1.3679510 1.3679510 1.4028604 1.4028604 1.4382970 1.4382970 1.4389950 1.4389950 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.58333 0.08333 -0.08333 29 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.4538301 -2.4538301 -0.8783416 -0.8783416 -0.3205089 -0.3205089 -0.2560961 -0.2560961 0.2516028 0.2516028 0.7152186 0.7152186 0.8108854 0.8108854 0.8220296 0.8220296 0.8585482 0.8585482 0.9230210 0.9230210 0.9304539 0.9304539 0.9887991 0.9887991 1.0075055 1.0075055 1.0193510 1.0193510 1.1079690 1.1079690 1.1449242 1.1449242 1.4251487 1.4251487 1.4579941 1.4579941 1.4939826 1.4939826 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.66667 0.16667 -0.16667 30 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.4521865 -2.4521865 -0.8843297 -0.8843297 -0.3377475 -0.3377475 -0.2644784 -0.2644784 0.2624253 0.2624253 0.7235974 0.7235974 0.8019369 0.8019369 0.8288990 0.8288990 0.8721598 0.8721598 0.9175100 0.9175100 0.9225489 0.9225489 0.9889721 0.9889721 0.9987555 0.9987555 1.0137513 1.0137513 1.0738597 1.0738597 1.1619904 1.1619904 1.4859865 1.4859865 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.75000 0.25000 -0.25000 31 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4510181 -2.4510181 -0.8880595 -0.8880595 -0.3496041 -0.3496041 -0.2713718 -0.2713718 0.2808448 0.2808448 0.7069445 0.7069445 0.7881549 0.7881549 0.8461956 0.8461956 0.8911741 0.8911741 0.9131122 0.9131122 0.9198788 0.9198788 0.9861356 0.9861356 0.9955604 0.9955604 1.0100495 1.0100495 1.0466316 1.0466316 1.1933702 1.1933702 1.4652068 1.4652068 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.83333 0.33333 -0.33333 32 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4506449 -2.4506449 -0.8898591 -0.8898591 -0.3549340 -0.3549340 -0.2736220 -0.2736220 0.3042947 0.3042947 0.6788479 0.6788479 0.7694446 0.7694446 0.8572753 0.8572753 0.9022767 0.9022767 0.9113483 0.9113483 0.9221921 0.9221921 0.9834529 0.9834529 0.9955431 0.9955431 1.0094998 1.0094998 1.0322732 1.0322732 1.2481837 1.2481837 1.4141586 1.4141586 1.4658619 1.4658619 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.91667 0.41667 -0.41667 33 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4511684 -2.4511684 -0.8876428 -0.8876428 -0.3528352 -0.3528352 -0.2688188 -0.2688188 0.3268739 0.3268739 0.6499041 0.6499041 0.7505616 0.7505616 0.8533964 0.8533964 0.9045127 0.9045127 0.9111200 0.9111200 0.9227137 0.9227137 0.9863268 0.9863268 0.9971033 0.9971033 1.0115790 1.0115790 1.0268178 1.0268178 1.3252833 1.3252833 1.3729082 1.3729082 1.3980364 1.3980364 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.50000 -0.50000 34 MATRIX SIZE= 96 WEIGHT=12.00 EIGENVALUES ARE: -2.4524450 -2.4524450 -0.8821380 -0.8821380 -0.3442172 -0.3442172 -0.2570327 -0.2570327 0.3379230 0.3379230 0.6303464 0.6303464 0.7371527 0.7371527 0.8362405 0.8362405 0.8990829 0.8990829 0.9127550 0.9127550 0.9261857 0.9261857 0.9903933 0.9903933 1.0018582 1.0018582 1.0161625 1.0161625 1.0281749 1.0281749 1.3239908 1.3239908 1.3463751 1.3463751 1.4033556 1.4033556 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.66667 0.00000 0.00000 35 MATRIX SIZE= 102 WEIGHT= 6.00 EIGENVALUES ARE: -2.4525871 -2.4525871 -0.8823439 -0.8823439 -0.3285644 -0.3285644 -0.2646057 -0.2646057 0.2261253 0.2261253 0.7639968 0.7639968 0.8239318 0.8239318 0.8415854 0.8415854 0.8446159 0.8446159 0.9206960 0.9206960 0.9246807 0.9246807 0.9873116 0.9873116 1.0026896 1.0026896 1.0129620 1.0129620 1.1338271 1.1338271 1.1538650 1.1538650 1.4177627 1.4177627 1.4884781 1.4884781 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.75000 0.08333 -0.08333 36 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.4513161 -2.4513161 -0.8867367 -0.8867367 -0.3385285 -0.3385285 -0.2729267 -0.2729267 0.2173292 0.2173292 0.7849074 0.7849074 0.8241910 0.8241910 0.8443559 0.8443559 0.8721849 0.8721849 0.9180275 0.9180275 0.9194900 0.9194900 0.9873474 0.9873474 0.9977879 0.9977879 1.0090184 1.0090184 1.1225534 1.1225534 1.1562548 1.1562548 1.4781890 1.4781890 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.83333 0.16667 -0.16667 37 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4503602 -2.4503602 -0.8898571 -0.8898571 -0.3453490 -0.3453490 -0.2827776 -0.2827776 0.2279521 0.2279521 0.7694165 0.7694165 0.8155901 0.8155901 0.8664913 0.8664913 0.9019537 0.9019537 0.9143733 0.9143733 0.9183379 0.9183379 0.9869126 0.9869126 0.9949137 0.9949137 1.0057620 1.0057620 1.0847644 1.0847644 1.1641694 1.1641694 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.91667 0.25000 -0.25000 38 MATRIX SIZE= 92 WEIGHT=24.00 EIGENVALUES ARE: -2.4499787 -2.4499787 -0.8917782 -0.8917782 -0.3494052 -0.3494052 -0.2887397 -0.2887397 0.2544138 0.2544138 0.7381771 0.7381771 0.7988081 0.7988081 0.8888211 0.8888211 0.9075286 0.9075286 0.9119941 0.9119941 0.9250711 0.9250711 0.9845012 0.9845012 0.9949371 0.9949371 1.0034678 1.0034678 1.0521937 1.0521937 1.1877685 1.1877685 1.4627680 1.4627680 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.33333 -0.33333 39 MATRIX SIZE= 96 WEIGHT=12.00 EIGENVALUES ARE: -2.4502752 -2.4502752 -0.8911567 -0.8911567 -0.3521951 -0.3521951 -0.2841830 -0.2841830 0.2902091 0.2902091 0.6964990 0.6964990 0.7750183 0.7750183 0.8896948 0.8896948 0.9011760 0.9011760 0.9121451 0.9121451 0.9239367 0.9239367 0.9843302 0.9843302 0.9955810 0.9955810 1.0057796 1.0057796 1.0336988 1.0336988 1.2436346 1.2436346 1.4159180 1.4159180 1.4543479 1.4543479 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.83333 0.00000 0.00000 40 MATRIX SIZE= 94 WEIGHT= 6.00 EIGENVALUES ARE: -2.4504700 -2.4504700 -0.8887429 -0.8887429 -0.3431807 -0.3431807 -0.2764998 -0.2764998 0.1910167 0.1910167 0.8147055 0.8147055 0.8271361 0.8271361 0.8344531 0.8344531 0.9157077 0.9157077 0.9161855 0.9161855 0.9212356 0.9212356 0.9866415 0.9866415 0.9962537 0.9962537 1.0065814 1.0065814 1.1501677 1.1501677 1.1681528 1.1681528 1.4552168 1.4552168 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.91667 0.08333 -0.08333 41 MATRIX SIZE= 94 WEIGHT=24.00 EIGENVALUES ARE: -2.4498766 -2.4498766 -0.8905881 -0.8905881 -0.3462332 -0.3462332 -0.2828360 -0.2828360 0.1901313 0.1901313 0.8056108 0.8056108 0.8319055 0.8319055 0.8403298 0.8403298 0.9138928 0.9138928 0.9174258 0.9174258 0.9522855 0.9522855 0.9865565 0.9865565 0.9949325 0.9949325 1.0048262 1.0048262 1.1346904 1.1346904 1.1658687 1.1658687 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE= 90 WEIGHT=12.00 EIGENVALUES ARE: -2.4496969 -2.4496969 -0.8909285 -0.8909285 -0.3464471 -0.3464471 -0.2902717 -0.2902717 0.2135831 0.2135831 0.7808402 0.7808402 0.8206917 0.8206917 0.8643811 0.8643811 0.9124960 0.9124960 0.9171643 0.9171643 0.9516590 0.9516590 0.9861243 0.9861243 0.9945049 0.9945049 1.0024286 1.0024286 1.0903930 1.0903930 1.1647300 1.1647300 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 1.00000 0.00000 0.00000 43 MATRIX SIZE= 94 WEIGHT= 3.00 EIGENVALUES ARE: -2.4496989 -2.4496989 -0.8911524 -0.8911524 -0.3478602 -0.3478602 -0.2807772 -0.2807772 0.1761851 0.1761851 0.8222248 0.8222248 0.8231399 0.8231399 0.8376140 0.8376140 0.9136285 0.9136285 0.9174984 0.9174984 0.9722482 0.9722482 0.9864206 0.9864206 0.9951395 0.9951395 1.0051387 1.0051387 1.1578073 1.1578073 1.1761574 1.1761574 1.4693760 1.4693760 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.33333 0.16667 0.00000 44 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.4578408 -2.4578408 -0.8649454 -0.8649454 -0.2816921 -0.2816921 -0.2273549 -0.2273549 0.2363292 0.2363292 0.6972712 0.6972712 0.7759266 0.7759266 0.8026735 0.8026735 0.8757429 0.8757429 0.9430957 0.9430957 0.9550309 0.9550309 0.9958375 0.9958375 1.0365946 1.0365946 1.0480520 1.0480520 1.0794002 1.0794002 1.1473818 1.1473818 1.2945334 1.2945334 1.3090887 1.3090887 1.3701819 1.3701819 1.4728827 1.4728827 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.41667 0.25000 -0.08333 45 MATRIX SIZE= 100 WEIGHT=48.00 EIGENVALUES ARE: -2.4557886 -2.4557886 -0.8717824 -0.8717824 -0.3111300 -0.3111300 -0.2344051 -0.2344051 0.2838557 0.2838557 0.6659294 0.6659294 0.7582587 0.7582587 0.8026474 0.8026474 0.8802889 0.8802889 0.9285309 0.9285309 0.9399709 0.9399709 0.9938799 0.9938799 1.0184966 1.0184966 1.0321390 1.0321390 1.0549071 1.0549071 1.1876679 1.1876679 1.3280624 1.3280624 1.3819030 1.3819030 1.4446281 1.4446281 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.33333 -0.16667 46 MATRIX SIZE= 100 WEIGHT=48.00 EIGENVALUES ARE: -2.4537233 -2.4537233 -0.8792811 -0.8792811 -0.3369335 -0.3369335 -0.2408041 -0.2408041 0.3255706 0.3255706 0.6373874 0.6373874 0.7460150 0.7460150 0.7959405 0.7959405 0.8916846 0.8916846 0.9177886 0.9177886 0.9284186 0.9284186 0.9903120 0.9903120 1.0051740 1.0051740 1.0215307 1.0215307 1.0375327 1.0375327 1.2335235 1.2335235 1.3753617 1.3753617 1.4339253 1.4339253 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.58333 0.41667 -0.25000 47 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.4522030 -2.4522030 -0.8847220 -0.8847220 -0.3539197 -0.3539197 -0.2452893 -0.2452893 0.3532246 0.3532246 0.6157505 0.6157505 0.7428338 0.7428338 0.7866429 0.7866429 0.9030575 0.9030575 0.9107078 0.9107078 0.9231343 0.9231343 0.9852833 0.9852833 0.9987221 0.9987221 1.0174094 1.0174094 1.0291767 1.0291767 1.2879029 1.2879029 1.4116915 1.4116915 1.4382278 1.4382278 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.66667 0.50000 -0.33333 48 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4516448 -2.4516448 -0.8860454 -0.8860454 -0.3594323 -0.3594323 -0.2468913 -0.2468913 0.3628851 0.3628851 0.6074757 0.6074757 0.7435274 0.7435274 0.7816637 0.7816637 0.9061124 0.9061124 0.9088267 0.9088267 0.9227699 0.9227699 0.9833368 0.9833368 0.9968191 0.9968191 1.0169670 1.0169670 1.0268102 1.0268102 1.3460709 1.3460709 1.3626984 1.3626984 1.4599178 1.4599178 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.4550837 -2.4550837 -0.8741636 -0.8741636 -0.3116823 -0.3116823 -0.2460518 -0.2460518 0.2669743 0.2669743 0.6831050 0.6831050 0.7895983 0.7895983 0.8143669 0.8143669 0.8691265 0.8691265 0.9265817 0.9265817 0.9371700 0.9371700 0.9909295 0.9909295 1.0145117 1.0145117 1.0269174 1.0269174 1.0832391 1.0832391 1.1551962 1.1551962 1.3892073 1.3892073 1.4128259 1.4128259 1.4415923 1.4415923 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE= 100 WEIGHT=48.00 EIGENVALUES ARE: -2.4532408 -2.4532408 -0.8808188 -0.8808188 -0.3320470 -0.3320470 -0.2552463 -0.2552463 0.2856760 0.2856760 0.6846690 0.6846690 0.7791463 0.7791463 0.8192412 0.8192412 0.8785801 0.8785801 0.9188759 0.9188759 0.9274705 0.9274705 0.9904183 0.9904183 1.0035561 1.0035561 1.0186595 1.0186595 1.0588363 1.0588363 1.1818143 1.1818143 1.4355507 1.4355507 1.4638375 1.4638375 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE= 96 WEIGHT=48.00 EIGENVALUES ARE: -2.4517321 -2.4517321 -0.8855925 -0.8855925 -0.3474539 -0.3474539 -0.2629063 -0.2629063 0.3031635 0.3031635 0.6742138 0.6742138 0.7772034 0.7772034 0.8239271 0.8239271 0.8935055 0.8935055 0.9134613 0.9134613 0.9217124 0.9217124 0.9877726 0.9877726 0.9975130 0.9975130 1.0130887 1.0130887 1.0400882 1.0400882 1.2155139 1.2155139 1.4386336 1.4386336 1.4897685 1.4897685 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.75000 0.41667 -0.25000 52 MATRIX SIZE= 96 WEIGHT=48.00 EIGENVALUES ARE: -2.4509685 -2.4509685 -0.8885679 -0.8885679 -0.3554398 -0.3554398 -0.2669677 -0.2669677 0.3182130 0.3182130 0.6573535 0.6573535 0.7728654 0.7728654 0.8307320 0.8307320 0.9031594 0.9031594 0.9109710 0.9109710 0.9217879 0.9217879 0.9839348 0.9839348 0.9960762 0.9960762 1.0112983 1.0112983 1.0306383 1.0306383 1.2674659 1.2674659 1.3775262 1.3775262 1.4990538 1.4990538 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.83333 0.50000 -0.33333 53 MATRIX SIZE= 96 WEIGHT=48.00 EIGENVALUES ARE: -2.4511601 -2.4511601 -0.8878084 -0.8878084 -0.3545840 -0.3545840 -0.2655716 -0.2655716 0.3279189 0.3279189 0.6452828 0.6452828 0.7614775 0.7614775 0.8348269 0.8348269 0.9043133 0.9043133 0.9107456 0.9107456 0.9222537 0.9222537 0.9849584 0.9849584 0.9968154 0.9968154 1.0118600 1.0118600 1.0282617 1.0282617 1.3122845 1.3122845 1.3434467 1.3434467 1.4652953 1.4652953 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.91667 0.58333 -0.41667 54 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.4522539 -2.4522539 -0.8833210 -0.8833210 -0.3451201 -0.3451201 -0.2585171 -0.2585171 0.3271457 0.3271457 0.6426354 0.6426354 0.7502123 0.7502123 0.8307961 0.8307961 0.8972235 0.8972235 0.9131049 0.9131049 0.9246976 0.9246976 0.9894813 0.9894813 1.0006392 1.0006392 1.0148587 1.0148587 1.0320081 1.0320081 1.2664868 1.2664868 1.4031495 1.4031495 1.4237684 1.4237684 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.66667 -0.50000 55 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.4539499 -2.4539499 -0.8780395 -0.8780395 -0.3296667 -0.3296667 -0.2472836 -0.2472836 0.3115617 0.3115617 0.6497227 0.6497227 0.7479674 0.7479674 0.8195418 0.8195418 0.8866939 0.8866939 0.9191738 0.9191738 0.9315944 0.9315944 0.9922453 0.9922453 1.0084545 1.0084545 1.0226125 1.0226125 1.0414929 1.0414929 1.2247259 1.2247259 1.3713069 1.3713069 1.4266755 1.4266755 1.4782841 1.4782841 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.66667 0.16667 0.00000 56 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.4523603 -2.4523603 -0.8834009 -0.8834009 -0.3327196 -0.3327196 -0.2660661 -0.2660661 0.2451525 0.2451525 0.7432676 0.7432676 0.8105734 0.8105734 0.8360339 0.8360339 0.8618520 0.8618520 0.9189395 0.9189395 0.9237266 0.9237266 0.9885061 0.9885061 1.0008608 1.0008608 1.0132402 1.0132402 1.0938009 1.0938009 1.1631205 1.1631205 1.4585994 1.4585994 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE= 96 WEIGHT=48.00 EIGENVALUES ARE: -2.4510682 -2.4510682 -0.8877236 -0.8877236 -0.3427244 -0.3427244 -0.2770201 -0.2770201 0.2514503 0.2514503 0.7396669 0.7396669 0.8099054 0.8099054 0.8604610 0.8604610 0.8759492 0.8759492 0.9152337 0.9152337 0.9193530 0.9193530 0.9883590 0.9883590 0.9962122 0.9962122 1.0083136 1.0083136 1.0673360 1.0673360 1.1821163 1.1821163 1.4764347 1.4764347 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.83333 0.33333 -0.16667 58 MATRIX SIZE= 94 WEIGHT=48.00 EIGENVALUES ARE: -2.4503036 -2.4503036 -0.8904553 -0.8904553 -0.3487168 -0.3487168 -0.2852210 -0.2852210 0.2687073 0.2687073 0.7150013 0.7150013 0.8047636 0.8047636 0.8814925 0.8814925 0.8930946 0.8930946 0.9127340 0.9127340 0.9203908 0.9203908 0.9856597 0.9856597 0.9952832 0.9952832 1.0049226 1.0049226 1.0456961 1.0456961 1.2075503 1.2075503 1.4186012 1.4186012 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.91667 0.41667 -0.25000 59 MATRIX SIZE= 94 WEIGHT=48.00 EIGENVALUES ARE: -2.4502752 -2.4502752 -0.8907850 -0.8907850 -0.3512275 -0.3512275 -0.2852977 -0.2852977 0.2918340 0.2918340 0.6867709 0.6867709 0.7898816 0.7898816 0.8814730 0.8814730 0.9015123 0.9015123 0.9123224 0.9123224 0.9231624 0.9231624 0.9846305 0.9846305 0.9959460 0.9959460 1.0047496 1.0047496 1.0334336 1.0334336 1.2584566 1.2584566 1.3600031 1.3600031 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.50000 -0.33333 60 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.4509906 -2.4509906 -0.8884454 -0.8884454 -0.3503187 -0.3503187 -0.2754137 -0.2754137 0.3140025 0.3140025 0.6611379 0.6611379 0.7683653 0.7683653 0.8615462 0.8615462 0.9023347 0.9023347 0.9121560 0.9121560 0.9218399 0.9218399 0.9876038 0.9876038 0.9977268 0.9977268 1.0080694 1.0080694 1.0295908 1.0295908 1.3103881 1.3103881 1.3377824 1.3377824 1.4613058 1.4613058 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.83333 0.16667 0.00000 61 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.4503884 -2.4503884 -0.8897012 -0.8897012 -0.3435522 -0.3435522 -0.2816799 -0.2816799 0.2104095 0.2104095 0.7886135 0.7886135 0.8243011 0.8243011 0.8520384 0.8520384 0.9111422 0.9111422 0.9154112 0.9154112 0.9177342 0.9177342 0.9871868 0.9871868 0.9954434 0.9954434 1.0059070 1.0059070 1.1052755 1.1052755 1.1737123 1.1737123 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.91667 0.25000 -0.08333 62 MATRIX SIZE= 94 WEIGHT=48.00 EIGENVALUES ARE: -2.4498282 -2.4498282 -0.8916811 -0.8916811 -0.3451706 -0.3451706 -0.2922207 -0.2922207 0.2247721 0.2247721 0.7652102 0.7652102 0.8230530 0.8230530 0.8704225 0.8704225 0.9124446 0.9124446 0.9167028 0.9167028 0.9356442 0.9356442 0.9867894 0.9867894 0.9942560 0.9942560 1.0026634 1.0026634 1.0740339 1.0740339 1.1855307 1.1855307 1.4730320 1.4730320 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE= 92 WEIGHT=24.00 EIGENVALUES ARE: -2.4497868 -2.4497868 -0.8921994 -0.8921994 -0.3466699 -0.3466699 -0.2958259 -0.2958259 0.2545726 0.2545726 0.7290631 0.7290631 0.8129376 0.8129376 0.8905132 0.8905132 0.9091990 0.9091990 0.9140300 0.9140300 0.9316148 0.9316148 0.9852540 0.9852540 0.9949514 0.9949514 1.0008832 1.0008832 1.0485756 1.0485756 1.2050092 1.2050092 1.4136247 1.4136247 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 1.00000 0.16667 0.00000 64 MATRIX SIZE= 94 WEIGHT=12.00 EIGENVALUES ARE: -2.4496717 -2.4496717 -0.8911850 -0.8911850 -0.3461775 -0.3461775 -0.2877368 -0.2877368 0.1958428 0.1958428 0.7977739 0.7977739 0.8272921 0.8272921 0.8509505 0.8509505 0.9130523 0.9130523 0.9173542 0.9173542 0.9623166 0.9623166 0.9865661 0.9865661 0.9944776 0.9944776 1.0034894 1.0034894 1.1099104 1.1099104 1.1797926 1.1797926 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.66667 0.33333 0.00000 65 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.4517612 -2.4517612 -0.8855559 -0.8855559 -0.3420931 -0.3420931 -0.2697077 -0.2697077 0.2887519 0.2887519 0.6894779 0.6894779 0.7845171 0.7845171 0.8419510 0.8419510 0.8871937 0.8871937 0.9146573 0.9146573 0.9223627 0.9223627 0.9897808 0.9897808 0.9991513 0.9991513 1.0109510 1.0109510 1.0458329 1.0458329 1.2170387 1.2170387 1.4337258 1.4337258 1.4881522 1.4881522 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.75000 0.41667 -0.08333 66 MATRIX SIZE= 94 WEIGHT=48.00 EIGENVALUES ARE: -2.4506741 -2.4506741 -0.8891511 -0.8891511 -0.3482705 -0.3482705 -0.2817273 -0.2817273 0.2920499 0.2920499 0.6828178 0.6828178 0.7988717 0.7988717 0.8624506 0.8624506 0.8977599 0.8977599 0.9129280 0.9129280 0.9202494 0.9202494 0.9874329 0.9874329 0.9969723 0.9969723 1.0052732 1.0052732 1.0364096 1.0364096 1.2524540 1.2524540 1.3688321 1.3688321 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.83333 0.50000 -0.16667 67 MATRIX SIZE= 94 WEIGHT=24.00 EIGENVALUES ARE: -2.4502754 -2.4502754 -0.8905729 -0.8905729 -0.3502451 -0.3502451 -0.2864893 -0.2864893 0.2934659 0.2934659 0.6787583 0.6787583 0.8052183 0.8052183 0.8710664 0.8710664 0.9017762 0.9017762 0.9123930 0.9123930 0.9224859 0.9224859 0.9848738 0.9848738 0.9964225 0.9964225 1.0036979 1.0036979 1.0331570 1.0331570 1.2951446 1.2951446 1.3045621 1.3045621 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE= 94 WEIGHT=24.00 EIGENVALUES ARE: -2.4501866 -2.4501866 -0.8904822 -0.8904822 -0.3437747 -0.3437747 -0.2920632 -0.2920632 0.2541792 0.2541792 0.7270693 0.7270693 0.8227875 0.8227875 0.8818735 0.8818735 0.8965308 0.8965308 0.9141967 0.9141967 0.9188900 0.9188900 0.9883208 0.9883208 0.9947654 0.9947654 1.0027666 1.0027666 1.0521190 1.0521190 1.2161278 1.2161278 1.4148626 1.4148626 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE= 92 WEIGHT=48.00 EIGENVALUES ARE: -2.4497799 -2.4497799 -0.8918810 -0.8918810 -0.3425068 -0.3425068 -0.3024061 -0.3024061 0.2656998 0.2656998 0.7070835 0.7070835 0.8288404 0.8288404 0.8946804 0.8946804 0.9028504 0.9028504 0.9139652 0.9139652 0.9270985 0.9270985 0.9870684 0.9870684 0.9946548 0.9946548 0.9990216 0.9990216 1.0408901 1.0408901 1.2475256 1.2475256 1.3496659 1.3496659 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 1.00000 0.50000 -0.16667 70 MATRIX SIZE= 92 WEIGHT=24.00 EIGENVALUES ARE: -2.4499588 -2.4499588 -0.8913579 -0.8913579 -0.3449005 -0.3449005 -0.2980175 -0.2980175 0.2796256 0.2796256 0.6914422 0.6914422 0.8206403 0.8206403 0.8922535 0.8922535 0.8998861 0.8998861 0.9134927 0.9134927 0.9239102 0.9239102 0.9870589 0.9870589 0.9967143 0.9967143 0.9985213 0.9985213 1.0358255 1.0358255 1.2938230 1.2938230 1.3000059 1.3000059 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.33333 0.00000 71 MATRIX SIZE= 94 WEIGHT=12.00 EIGENVALUES ARE: -2.4496159 -2.4496159 -0.8924562 -0.8924562 -0.3413731 -0.3413731 -0.3031537 -0.3031537 0.2399702 0.2399702 0.7393199 0.7393199 0.8318468 0.8318468 0.8821395 0.8821395 0.9107787 0.9107787 0.9160390 0.9160390 0.9410249 0.9410249 0.9874262 0.9874262 0.9931667 0.9931667 0.9998925 0.9998925 1.0543921 1.0543921 1.2176054 1.2176054 1.4088149 1.4088149 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE= 92 WEIGHT= 6.00 EIGENVALUES ARE: -2.4495881 -2.4495881 -0.8924774 -0.8924774 -0.3360206 -0.3360206 -0.3132891 -0.3132891 0.2657794 0.2657794 0.7026608 0.7026608 0.8396816 0.8396816 0.8976027 0.8976027 0.9053459 0.9053459 0.9140171 0.9140171 0.9328800 0.9328800 0.9884207 0.9884207 0.9919264 0.9919264 0.9977092 0.9977092 1.0385749 1.0385749 1.2947450 1.2947450 1.2954288 1.2954288 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 72 TOTAL TIME: 0.850000000000000 read: 1.000000000000001E-002 alm: 0.150000000000000 hmsec: 0.660000000000001 write: 3.000000000000003E-002