*********** spin-orbit calculation ************** non-spin polarized case LMAX= 4 S-O eigenvectors and eigenvalues Emin= -10.0000 Emax= 1.5000 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 -0.58 0.59 0.59 0.30 0.30 0.30 for lo: 0.30 -0.58 0.59 0.60 -2.82 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 0.5720537861E+00 0.3193503061E+00 -0.2091364749E-01 -0.2958960359E+00 0.3130208393E-01 1 0.1967291747E+00 -0.2782539500E+00 -0.2911509415E+00 -0.4147205851E+00 0.1410326574E+00 2 -0.4723828287E+00 0.9067916946E-03 0.1296737481E+00 0.3439714100E+00 0.2618823346E-01 3 -0.2483990580E+00 0.1991346051E-02 0.5335971442E+00 0.6504623288E+00 0.5872310238E+00 4 0.7817381253E+00 0.1067900805E+01 -0.4959675859E-01 -0.2757373992E+00 0.3269897490E-02 LO COEFFICIENT: l,A,B,C 0 0.20236 5.53521 0.00000 LO COEFFICIENT: l,A,B,C 0 0.18562 0.00000 0.93553 LO COEFFICIENT: l,A,B,C 1 0.96928 0.65494 0.00000 LO COEFFICIENT: l,A,B,C 1 0.29239 0.00000 0.72155 LO COEFFICIENT: l,A,B,C 2 0.86145 3.13815 0.00000 LO COEFFICIENT: l,A,B,C 3 0.94186 0.43845 0.00000 -4.97000000000000 relativistic lo: 1 -1.29000000000008 0.196729174740793 RLO COEFFICIENT: l,A,B,C 1 2.87362 0.00000 -3.64393 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -0.53 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -0.53 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 -0.4710021922E+00 0.4847302173E-03 0.2201404487E+00 0.4384336032E+00 0.6980661314E-01 1 0.4555381752E+00 -0.4866957713E-01 -0.2396320368E+00 -0.4279641093E+00 0.9179036769E-01 2 0.7604982699E+00 0.5733443669E+00 -0.7586037569E-01 -0.3288707628E+00 0.6303711606E-02 3 0.8939634831E+00 0.1134119748E+01 -0.4908359513E-01 -0.2933835740E+00 0.2098641877E-02 4 0.1000414843E+01 0.1749847763E+01 -0.3614979683E-01 -0.2697472723E+00 0.9621721571E-03 LO COEFFICIENT: l,A,B,C 0 0.87054 1.86256 0.00000 LO COEFFICIENT: l,A,B,C 0 0.62976 0.00000 -1.57233 LO COEFFICIENT: l,A,B,C 1 0.86655 1.64731 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= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 136 WEIGHT= 1.00 EIGENVALUES ARE: -2.7863354 -2.7863354 -1.2482705 -1.2482705 -0.3569170 -0.3569170 -0.3569169 -0.3569169 0.0249019 0.0249019 0.6791664 0.6791664 0.6791664 0.6791664 0.7066111 0.7066111 0.7474017 0.7474017 0.8568581 0.8568581 0.8568581 0.8568581 0.8586583 0.8586583 1.0045141 1.0045141 1.0045141 1.0045141 1.0358660 1.0358660 1.0600313 1.0600313 1.0600313 1.0600313 1.0707515 1.0707515 1.2098928 1.2098928 1.2098928 1.2098928 1.2158871 1.2158871 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= 0.08333 0.08333 -0.08333 2 MATRIX SIZE= 134 WEIGHT= 8.00 EIGENVALUES ARE: -2.7859472 -2.7859472 -1.2495371 -1.2495371 -0.3696645 -0.3696645 -0.3578147 -0.3578147 0.0442566 0.0442566 0.6722863 0.6722863 0.6776294 0.6776294 0.7009908 0.7009908 0.7470818 0.7470818 0.8485186 0.8485186 0.8488053 0.8488053 0.8574624 0.8574624 0.9734901 0.9734901 0.9900715 0.9900715 1.0092453 1.0092453 1.0536001 1.0536001 1.0620578 1.0620578 1.0924874 1.0924874 1.2498847 1.2498847 1.2653297 1.2653297 1.2679341 1.2679341 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.090 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= 0.16667 0.16667 -0.16667 3 MATRIX SIZE= 128 WEIGHT= 8.00 EIGENVALUES ARE: -2.7848845 -2.7848845 -1.2530230 -1.2530230 -0.3998656 -0.3998656 -0.3602448 -0.3602448 0.0932379 0.0932379 0.6460052 0.6460052 0.6731722 0.6731722 0.6898587 0.6898587 0.7473803 0.7473803 0.8274017 0.8274017 0.8287290 0.8287290 0.8563402 0.8563402 0.9261835 0.9261835 0.9388234 0.9388234 0.9594708 0.9594708 1.0968783 1.0968783 1.1010297 1.1010297 1.1291066 1.1291066 1.3232238 1.3232238 1.3720999 1.3720999 1.3797391 1.3797391 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.100 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= 118 WEIGHT= 8.00 EIGENVALUES ARE: -2.7834273 -2.7834273 -1.2577967 -1.2577967 -0.4337994 -0.4337994 -0.3634294 -0.3634294 0.1555685 0.1555685 0.5991056 0.5991056 0.6662380 0.6662380 0.6787463 0.6787463 0.7499185 0.7499185 0.8034374 0.8034374 0.8036509 0.8036509 0.8548500 0.8548500 0.8969139 0.8969139 0.8983641 0.8983641 0.9201549 0.9201549 1.1531952 1.1531952 1.1664033 1.1664033 1.1841527 1.1841527 1.4001424 1.4001424 1.4941810 1.4941810 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.110 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= 112 WEIGHT= 8.00 EIGENVALUES ARE: -2.7819636 -2.7819636 -1.2625947 -1.2625947 -0.4623224 -0.4623224 -0.3666059 -0.3666059 0.2183594 0.2183594 0.5434906 0.5434906 0.6579747 0.6579747 0.6680163 0.6680163 0.7540993 0.7540993 0.7797010 0.7797010 0.7853569 0.7853569 0.8524694 0.8524694 0.8760958 0.8760958 0.8827231 0.8827231 0.8985326 0.8985326 1.2044799 1.2044799 1.2454871 1.2454871 1.2615521 1.2615521 1.4519465 1.4519465 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.120 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= 112 WEIGHT= 8.00 EIGENVALUES ARE: -2.7808881 -2.7808881 -1.2661415 -1.2661415 -0.4808656 -0.4808656 -0.3689040 -0.3689040 0.2705768 0.2705768 0.4938171 0.4938171 0.6508319 0.6508319 0.6596564 0.6596564 0.7574452 0.7574452 0.7638106 0.7638106 0.7751610 0.7751610 0.8499880 0.8499880 0.8657461 0.8657461 0.8783771 0.8783771 0.8890465 0.8890465 1.2628793 1.2628793 1.3152383 1.3152383 1.3349931 1.3349931 1.4478208 1.4478208 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.140 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 0.50000 -0.50000 7 MATRIX SIZE= 112 WEIGHT= 4.00 EIGENVALUES ARE: -2.7804935 -2.7804935 -1.2674678 -1.2674678 -0.4873273 -0.4873273 -0.3697262 -0.3697262 0.2937492 0.2937492 0.4711615 0.4711615 0.6479615 0.6479615 0.6564615 0.6564615 0.7584861 0.7584861 0.7585522 0.7585522 0.7720339 0.7720339 0.8490875 0.8490875 0.8627691 0.8627691 0.8778527 0.8778527 0.8864202 0.8864202 1.3017663 1.3017663 1.3451474 1.3451474 1.3682057 1.3682057 1.4200964 1.4200964 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.150 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= 0.000, Horb= 0.000 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE= 130 WEIGHT= 6.00 EIGENVALUES ARE: -2.7858195 -2.7858195 -1.2499437 -1.2499437 -0.3708317 -0.3708317 -0.3609153 -0.3609153 0.0499342 0.0499342 0.6634648 0.6634648 0.6809223 0.6809223 0.7029023 0.7029023 0.7468400 0.7468400 0.8403724 0.8403724 0.8521507 0.8521507 0.8566538 0.8566538 0.9788777 0.9788777 0.9897026 0.9897026 1.0003832 1.0003832 1.0053892 1.0053892 1.1106653 1.1106653 1.1188900 1.1188900 1.2214125 1.2214125 1.2282870 1.2282870 1.3410143 1.3410143 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.160 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 0.08333 -0.08333 9 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.7849859 -2.7849859 -1.2526702 -1.2526702 -0.3935761 -0.3935761 -0.3638488 -0.3638488 0.0866721 0.0866721 0.6395163 0.6395163 0.6799658 0.6799658 0.6989902 0.6989902 0.7467691 0.7467691 0.8211562 0.8211562 0.8395933 0.8395933 0.8564258 0.8564258 0.9337551 0.9337551 0.9489653 0.9489653 0.9759033 0.9759033 1.0311478 1.0311478 1.1417562 1.1417562 1.1572477 1.1572477 1.2768597 1.2768597 1.2878243 1.2878243 1.4430734 1.4430734 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) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE= 122 WEIGHT=24.00 EIGENVALUES ARE: -2.7836660 -2.7836660 -1.2569875 -1.2569875 -0.4249832 -0.4249832 -0.3671918 -0.3671918 0.1404701 0.1404701 0.6038334 0.6038334 0.6740317 0.6740317 0.6905710 0.6905710 0.7487631 0.7487631 0.7987494 0.7987494 0.8192460 0.8192460 0.8557954 0.8557954 0.9006512 0.9006512 0.9093063 0.9093063 0.9364001 0.9364001 1.0754158 1.0754158 1.1919090 1.1919090 1.2111687 1.2111687 1.3575406 1.3575406 1.4006945 1.4006945 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.190 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= 0.41667 0.25000 -0.25000 11 MATRIX SIZE= 118 WEIGHT=24.00 EIGENVALUES ARE: -2.7822099 -2.7822099 -1.2617480 -1.2617480 -0.4541109 -0.4541109 -0.3708898 -0.3708898 0.1974734 0.1974734 0.5602575 0.5602575 0.6658177 0.6658177 0.6812220 0.6812220 0.7530323 0.7530323 0.7797959 0.7797959 0.7971503 0.7971503 0.8543896 0.8543896 0.8785404 0.8785404 0.8878743 0.8878743 0.9068519 0.9068519 1.1280232 1.1280232 1.2567596 1.2567596 1.2831794 1.2831794 1.4299756 1.4299756 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.200 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= 0.50000 0.33333 -0.33333 12 MATRIX SIZE= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7810086 -2.7810086 -1.2656889 -1.2656889 -0.4751648 -0.4751648 -0.3739709 -0.3739709 0.2466697 0.2466697 0.5178330 0.5178330 0.6595120 0.6595120 0.6725342 0.6725342 0.7572081 0.7572081 0.7665191 0.7665191 0.7804790 0.7804790 0.8516364 0.8516364 0.8670106 0.8670106 0.8796603 0.8796603 0.8919120 0.8919120 1.1906895 1.1906895 1.3176814 1.3176814 1.3479663 1.3479663 1.4631730 1.4631730 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.210 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= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7803880 -2.7803880 -1.2677269 -1.2677269 -0.4852647 -0.4852647 -0.3755319 -0.3755319 0.2760860 0.2760860 0.4904097 0.4904097 0.6551336 0.6551336 0.6688817 0.6688817 0.7586315 0.7586315 0.7601426 0.7601426 0.7733828 0.7733828 0.8497571 0.8497571 0.8628492 0.8628492 0.8780155 0.8780155 0.8863595 0.8863595 1.2623428 1.2623428 1.3248018 1.3248018 1.3667192 1.3667192 1.4767060 1.4767060 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) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7805179 -2.7805179 -1.2673163 -1.2673163 -0.4832784 -0.4832784 -0.3752648 -0.3752648 0.2717885 0.2717885 0.4938087 0.4938087 0.6521139 0.6521139 0.6732955 0.6732955 0.7591173 0.7591173 0.7605535 0.7605535 0.7746698 0.7746698 0.8501589 0.8501589 0.8637348 0.8637348 0.8782566 0.8782566 0.8869694 0.8869694 1.2671739 1.2671739 1.3180558 1.3180558 1.3364467 1.3364467 1.4840598 1.4840598 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.240 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 0.58333 -0.58333 15 MATRIX SIZE= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7813627 -2.7813627 -1.2645305 -1.2645305 -0.4694275 -0.4694275 -0.3729912 -0.3729912 0.2354751 0.2354751 0.5267277 0.5267277 0.6535621 0.6535621 0.6813520 0.6813520 0.7562269 0.7562269 0.7699032 0.7699032 0.7845583 0.7845583 0.8526076 0.8526076 0.8700624 0.8700624 0.8813498 0.8813498 0.8939799 0.8939799 1.2078782 1.2078782 1.2484194 1.2484194 1.3362560 1.3362560 1.4573366 1.4573366 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.250 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 0.66667 -0.66667 16 MATRIX SIZE= 118 WEIGHT=24.00 EIGENVALUES ARE: -2.7826917 -2.7826917 -1.2601764 -1.2601764 -0.4454681 -0.4454681 -0.3693191 -0.3693191 0.1818679 0.1818679 0.5733851 0.5733851 0.6595936 0.6595936 0.6890833 0.6890833 0.7517455 0.7517455 0.7858282 0.7858282 0.8028367 0.8028367 0.8550428 0.8550428 0.8851558 0.8851558 0.8929585 0.8929585 0.9103772 0.9103772 1.1582149 1.1582149 1.1736119 1.1736119 1.2749330 1.2749330 1.3907466 1.3907466 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.260 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 0.75000 -0.75000 17 MATRIX SIZE= 122 WEIGHT=24.00 EIGENVALUES ARE: -2.7841457 -2.7841457 -1.2554170 -1.2554170 -0.4152488 -0.4152488 -0.3649785 -0.3649785 0.1234105 0.1234105 0.6199244 0.6199244 0.6679081 0.6679081 0.6948336 0.6948336 0.7481488 0.7481488 0.8076565 0.8076565 0.8240427 0.8240427 0.8561631 0.8561631 0.9118716 0.9118716 0.9189476 0.9189476 0.9377895 0.9377895 1.0951180 1.0951180 1.1406301 1.1406301 1.1967456 1.1967456 1.3004313 1.3004313 1.4243436 1.4243436 1.4870535 1.4870535 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= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE= 128 WEIGHT=12.00 EIGENVALUES ARE: -2.7853358 -2.7853358 -1.2515275 -1.2515275 -0.3862868 -0.3862868 -0.3607497 -0.3607497 0.0725755 0.0725755 0.6551541 0.6551541 0.6753195 0.6753195 0.6981506 0.6981506 0.7469381 0.7469381 0.8313917 0.8313917 0.8415605 0.8415605 0.8568653 0.8568653 0.9508287 0.9508287 0.9545931 0.9545931 0.9753771 0.9753771 1.0477908 1.0477908 1.1168093 1.1168093 1.1293731 1.1293731 1.2378464 1.2378464 1.3322782 1.3322782 1.3674050 1.3674050 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.290 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 0.00000 0.00000 19 MATRIX SIZE= 124 WEIGHT= 6.00 EIGENVALUES ARE: -2.7844234 -2.7844234 -1.2544731 -1.2544731 -0.4012480 -0.4012480 -0.3718593 -0.3718593 0.1041794 0.1041794 0.6180809 0.6180809 0.6862435 0.6862435 0.7073229 0.7073229 0.7459335 0.7459335 0.8068451 0.8068451 0.8374695 0.8374695 0.8558271 0.8558271 0.9158167 0.9158167 0.9585275 0.9585275 0.9808595 0.9808595 0.9936047 0.9936047 1.2026393 1.2026393 1.2150408 1.2150408 1.2571363 1.2571363 1.2675378 1.2675378 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.300 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= 0.41667 0.08333 -0.08333 20 MATRIX SIZE= 120 WEIGHT=24.00 EIGENVALUES ARE: -2.7833448 -2.7833448 -1.2579628 -1.2579628 -0.4230257 -0.4230257 -0.3772398 -0.3772398 0.1370780 0.1370780 0.5980746 0.5980746 0.6871004 0.6871004 0.7070163 0.7070163 0.7471761 0.7471761 0.7905276 0.7905276 0.8248339 0.8248339 0.8558966 0.8558966 0.8952650 0.8952650 0.9216639 0.9216639 0.9665406 0.9665406 1.0110188 1.0110188 1.2466789 1.2466789 1.2636602 1.2636602 1.3224332 1.3224332 1.3311091 1.3311091 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.310 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= 0.50000 0.16667 -0.16667 21 MATRIX SIZE= 118 WEIGHT=24.00 EIGENVALUES ARE: -2.7820359 -2.7820359 -1.2622007 -1.2622007 -0.4477256 -0.4477256 -0.3821584 -0.3821584 0.1745393 0.1745393 0.5806526 0.5806526 0.6834137 0.6834137 0.7009135 0.7009135 0.7518131 0.7518131 0.7764887 0.7764887 0.8078148 0.8078148 0.8562768 0.8562768 0.8783640 0.8783640 0.8938582 0.8938582 0.9312984 0.9312984 1.0474423 1.0474423 1.3055521 1.3055521 1.3289180 1.3289180 1.3969492 1.3969492 1.4382336 1.4382336 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.320 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 0.25000 -0.25000 22 MATRIX SIZE= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7808471 -2.7808471 -1.2660135 -1.2660135 -0.4677115 -0.4677115 -0.3868335 -0.3868335 0.2085857 0.2085857 0.5613097 0.5613097 0.6777138 0.6777138 0.6974364 0.6974364 0.7570848 0.7570848 0.7672200 0.7672200 0.7910222 0.7910222 0.8552290 0.8552290 0.8664920 0.8664920 0.8808777 0.8808777 0.9042230 0.9042230 1.0963799 1.0963799 1.3551020 1.3551020 1.3843057 1.3843057 1.4663797 1.4663797 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) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7800995 -2.7800995 -1.2684273 -1.2684273 -0.4795074 -0.4795074 -0.3899968 -0.3899968 0.2342816 0.2342816 0.5401673 0.5401673 0.6705062 0.6705062 0.7008630 0.7008630 0.7588643 0.7588643 0.7636631 0.7636631 0.7789150 0.7789150 0.8519096 0.8519096 0.8626572 0.8626572 0.8771219 0.8771219 0.8904976 0.8904976 1.1624385 1.1624385 1.3416919 1.3416919 1.3916583 1.3916583 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.350 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= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.7799966 -2.7799966 -1.2687471 -1.2687471 -0.4813950 -0.4813950 -0.3904358 -0.3904358 0.2467339 0.2467339 0.5256002 0.5256002 0.6619127 0.6619127 0.7073067 0.7073067 0.7587827 0.7587827 0.7632275 0.7632275 0.7759743 0.7759743 0.8513707 0.8513707 0.8626017 0.8626017 0.8776429 0.8776429 0.8858649 0.8858649 1.2421615 1.2421615 1.2860940 1.2860940 1.3447784 1.3447784 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.370 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7805667 -2.7805667 -1.2669587 -1.2669587 -0.4736033 -0.4736033 -0.3876461 -0.3876461 0.2393481 0.2393481 0.5273868 0.5273868 0.6556448 0.6556448 0.7101314 0.7101314 0.7603419 0.7603419 0.7626925 0.7626925 0.7834452 0.7834452 0.8541247 0.8541247 0.8654176 0.8654176 0.8800287 0.8800287 0.8890084 0.8890084 1.2297081 1.2297081 1.2681475 1.2681475 1.3236577 1.3236577 1.4831821 1.4831821 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.390 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= 0.91667 0.58333 -0.58333 26 MATRIX SIZE= 118 WEIGHT=24.00 EIGENVALUES ARE: -2.7816541 -2.7816541 -1.2634669 -1.2634669 -0.4573750 -0.4573750 -0.3817348 -0.3817348 0.2102302 0.2102302 0.5486856 0.5486856 0.6546805 0.6546805 0.7084062 0.7084062 0.7555594 0.7555594 0.7717951 0.7717951 0.7969296 0.7969296 0.8564070 0.8564070 0.8740042 0.8740042 0.8876651 0.8876651 0.8996640 0.8996640 1.1869748 1.1869748 1.2042656 1.2042656 1.3412208 1.3412208 1.3867480 1.3867480 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) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE= 120 WEIGHT=12.00 EIGENVALUES ARE: -2.7829642 -2.7829642 -1.2592571 -1.2592571 -0.4362529 -0.4362529 -0.3735332 -0.3735332 0.1670936 0.1670936 0.5830844 0.5830844 0.6594787 0.6594787 0.7033684 0.7033684 0.7508018 0.7508018 0.7872500 0.7872500 0.8118783 0.8118783 0.8564326 0.8564326 0.8908412 0.8908412 0.9017775 0.9017775 0.9159951 0.9159951 1.1291634 1.1291634 1.1795987 1.1795987 1.2865161 1.2865161 1.3067258 1.3067258 1.4981159 1.4981159 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.440 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 0.00000 0.00000 28 MATRIX SIZE= 118 WEIGHT= 6.00 EIGENVALUES ARE: -2.7825483 -2.7825483 -1.2604879 -1.2604879 -0.4318559 -0.4318559 -0.3863248 -0.3863248 0.1415642 0.1415642 0.6012253 0.6012253 0.6942511 0.6942511 0.7192910 0.7192910 0.7460578 0.7460578 0.7810546 0.7810546 0.8194665 0.8194665 0.8556121 0.8556121 0.8853274 0.8853274 0.9163210 0.9163210 0.9802301 0.9802301 0.9967287 0.9967287 1.2877761 1.2877761 1.3045251 1.3045251 1.3362226 1.3362226 1.3488527 1.3488527 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.460 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 0.08333 -0.08333 29 MATRIX SIZE= 118 WEIGHT=24.00 EIGENVALUES ARE: -2.7814877 -2.7814877 -1.2638724 -1.2638724 -0.4475730 -0.4475730 -0.3931909 -0.3931909 0.1513449 0.1513449 0.6127239 0.6127239 0.6963380 0.6963380 0.7217994 0.7217994 0.7496013 0.7496013 0.7726063 0.7726063 0.8079591 0.8079591 0.8560549 0.8560549 0.8751176 0.8751176 0.8949775 0.8949775 0.9696151 0.9696151 1.0057847 1.0057847 1.3398897 1.3398897 1.3591533 1.3591533 1.3919968 1.3919968 1.4111419 1.4111419 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.480 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= 0.66667 0.16667 -0.16667 30 MATRIX SIZE= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7804464 -2.7804464 -1.2671397 -1.2671397 -0.4623565 -0.4623565 -0.4001079 -0.4001079 0.1660291 0.1660291 0.6175341 0.6175341 0.6941056 0.6941056 0.7254643 0.7254643 0.7559564 0.7559564 0.7672926 0.7672926 0.7967602 0.7967602 0.8568107 0.8568107 0.8662901 0.8662901 0.8799604 0.8799604 0.9364239 0.9364239 1.0327532 1.0327532 1.3988460 1.3988460 1.4241500 1.4241500 1.4536356 1.4536356 1.4860097 1.4860097 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.500 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= 0.75000 0.25000 -0.25000 31 MATRIX SIZE= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7797044 -2.7797044 -1.2694818 -1.2694818 -0.4723765 -0.4723765 -0.4060566 -0.4060566 0.1850696 0.1850696 0.6037539 0.6037539 0.6875737 0.6875737 0.7387098 0.7387098 0.7590283 0.7590283 0.7658131 0.7658131 0.7885120 0.7885120 0.8548189 0.8548189 0.8620964 0.8620964 0.8736303 0.8736303 0.9085863 0.9085863 1.0772558 1.0772558 1.3765216 1.3765216 1.4294841 1.4294841 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.520 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= 0.83333 0.33333 -0.33333 32 MATRIX SIZE= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7794632 -2.7794632 -1.2702318 -1.2702318 -0.4762124 -0.4762124 -0.4082936 -0.4082936 0.2059836 0.2059836 0.5790381 0.5790381 0.6777408 0.6777408 0.7462793 0.7462793 0.7588253 0.7588253 0.7684340 0.7684340 0.7814018 0.7814018 0.8528475 0.8528475 0.8621407 0.8621407 0.8737237 0.8737237 0.8931547 0.8931547 1.1459566 1.1459566 1.3205912 1.3205912 1.3813826 1.3813826 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.540 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= 0.91667 0.41667 -0.41667 33 MATRIX SIZE= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7797885 -2.7797885 -1.2692378 -1.2692378 -0.4742346 -0.4742346 -0.4047055 -0.4047055 0.2228683 0.2228683 0.5545570 0.5545570 0.6662541 0.6662541 0.7406099 0.7406099 0.7586656 0.7586656 0.7676081 0.7676081 0.7818449 0.7818449 0.8549161 0.8549161 0.8632949 0.8632949 0.8769298 0.8769298 0.8874290 0.8874290 1.2330463 1.2330463 1.2743857 1.2743857 1.3118739 1.3118739 1.4903909 1.4903909 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.570 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 0.50000 -0.50000 34 MATRIX SIZE= 116 WEIGHT=12.00 EIGENVALUES ARE: -2.7805913 -2.7805913 -1.2667674 -1.2667674 -0.4674554 -0.4674554 -0.3951041 -0.3951041 0.2263170 0.2263170 0.5413705 0.5413705 0.6572421 0.6572421 0.7263496 0.7263496 0.7609302 0.7609302 0.7632069 0.7632069 0.7888689 0.7888689 0.8572167 0.8572167 0.8663617 0.8663617 0.8816109 0.8816109 0.8907299 0.8907299 1.2330717 1.2330717 1.2465262 1.2465262 1.3181485 1.3181485 1.4200539 1.4200539 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) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE= 114 WEIGHT= 6.00 EIGENVALUES ARE: -2.7807112 -2.7807112 -1.2662618 -1.2662618 -0.4545682 -0.4545682 -0.4003109 -0.4003109 0.1342570 0.1342570 0.6487684 0.6487684 0.7024465 0.7024465 0.7395500 0.7395500 0.7483839 0.7483839 0.7695543 0.7695543 0.7995095 0.7995095 0.8556048 0.8556048 0.8703560 0.8703560 0.8851482 0.8851482 0.9908988 0.9908988 1.0054627 1.0054627 1.3368478 1.3368478 1.3815649 1.3815649 1.4334121 1.4334121 1.4608179 1.4608179 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.610 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= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.7799132 -2.7799132 -1.2687542 -1.2687542 -0.4632024 -0.4632024 -0.4071493 -0.4071493 0.1297654 0.1297654 0.6680469 0.6680469 0.7040668 0.7040668 0.7522140 0.7522140 0.7562560 0.7562560 0.7700244 0.7700244 0.7906640 0.7906640 0.8555056 0.8555056 0.8655769 0.8655769 0.8753345 0.8753345 0.9812857 0.9812857 1.0116593 1.0116593 1.3908565 1.3908565 1.4295160 1.4295160 1.4671166 1.4671166 1.4960956 1.4960956 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.630 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= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7793088 -2.7793088 -1.2706261 -1.2706261 -0.4686185 -0.4686185 -0.4153233 -0.4153233 0.1402245 0.1402245 0.6590152 0.6590152 0.7004396 0.7004396 0.7590099 0.7590099 0.7650191 0.7650191 0.7806458 0.7806458 0.7907617 0.7907617 0.8548748 0.8548748 0.8622958 0.8622958 0.8695115 0.8695115 0.9469610 0.9469610 1.0289651 1.0289651 1.4239986 1.4239986 1.4669365 1.4669365 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.650 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= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7790610 -2.7790610 -1.2713757 -1.2713757 -0.4708066 -0.4708066 -0.4207339 -0.4207339 0.1633323 0.1633323 0.6321787 0.6321787 0.6927125 0.6927125 0.7598309 0.7598309 0.7646469 0.7646469 0.7853245 0.7853245 0.7951302 0.7951302 0.8536836 0.8536836 0.8617063 0.8617063 0.8684389 0.8684389 0.9151115 0.9151115 1.0681580 1.0681580 1.3707792 1.3707792 1.4292685 1.4292685 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.670 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= 116 WEIGHT=12.00 EIGENVALUES ARE: -2.7792368 -2.7792368 -1.2708555 -1.2708555 -0.4725680 -0.4725680 -0.4174600 -0.4174600 0.1936436 0.1936436 0.5948471 0.5948471 0.6806245 0.6806245 0.7584093 0.7584093 0.7612894 0.7612894 0.7778170 0.7778170 0.7855640 0.7855640 0.8541755 0.8541755 0.8622788 0.8622788 0.8720776 0.8720776 0.8953165 0.8953165 1.1404960 1.1404960 1.3199646 1.3199646 1.3684014 1.3684014 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.690 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= 112 WEIGHT= 6.00 EIGENVALUES ARE: -2.7793902 -2.7793902 -1.2703810 -1.2703810 -0.4678452 -0.4678452 -0.4102409 -0.4102409 0.1089175 0.1089175 0.6934572 0.6934572 0.7083342 0.7083342 0.7538509 0.7538509 0.7640950 0.7640950 0.7797195 0.7797195 0.7964277 0.7964277 0.8540034 0.8540034 0.8639929 0.8639929 0.8705029 0.8705029 1.0053625 1.0053625 1.0181175 1.0181175 1.3740314 1.3740314 1.4445668 1.4445668 1.4940303 1.4940303 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.710 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= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.7790183 -2.7790183 -1.2715266 -1.2715266 -0.4704188 -0.4704188 -0.4153368 -0.4153368 0.1086312 0.1086312 0.6912874 0.6912874 0.7078395 0.7078395 0.7596719 0.7596719 0.7651844 0.7651844 0.7765981 0.7765981 0.8208221 0.8208221 0.8529791 0.8529791 0.8624668 0.8624668 0.8676204 0.8676204 0.9928177 0.9928177 1.0197253 1.0197253 1.4180667 1.4180667 1.4696088 1.4696088 1.4995734 1.4995734 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) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE= 114 WEIGHT=12.00 EIGENVALUES ARE: -2.7788979 -2.7788979 -1.2718700 -1.2718700 -0.4697692 -0.4697692 -0.4215787 -0.4215787 0.1284425 0.1284425 0.6701852 0.6701852 0.7025713 0.7025713 0.7615390 0.7615390 0.7643685 0.7643685 0.7862951 0.7862951 0.8206858 0.8206858 0.8529974 0.8529974 0.8617901 0.8617901 0.8658255 0.8658255 0.9531823 0.9531823 1.0277814 1.0277814 1.4269478 1.4269478 1.4734001 1.4734001 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.750 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 0.00000 0.00000 43 MATRIX SIZE= 108 WEIGHT= 3.00 EIGENVALUES ARE: -2.7789114 -2.7789114 -1.2718717 -1.2718717 -0.4721478 -0.4721478 -0.4137859 -0.4137859 0.0971635 0.0971635 0.7017119 0.7017119 0.7105238 0.7105238 0.7623191 0.7623191 0.7656001 0.7656001 0.7657227 0.7657227 0.8355636 0.8355636 0.8523588 0.8523588 0.8625713 0.8625713 0.8675431 0.8675431 1.0123558 1.0123558 1.0265565 1.0265565 1.3882635 1.3882635 1.4688648 1.4688648 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.770 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= 0.33333 0.16667 0.00000 44 MATRIX SIZE= 122 WEIGHT=24.00 EIGENVALUES ARE: -2.7840283 -2.7840283 -1.2557872 -1.2557872 -0.4138515 -0.4138515 -0.3696724 -0.3696724 0.1230685 0.1230685 0.6116877 0.6116877 0.6773264 0.6773264 0.7013119 0.7013119 0.7474837 0.7474837 0.8021827 0.8021827 0.8284131 0.8284131 0.8561895 0.8561895 0.9083125 0.9083125 0.9264129 0.9264129 0.9504559 0.9504559 1.0456859 1.0456859 1.1937030 1.1937030 1.2180882 1.2180882 1.2733350 1.2733350 1.3711353 1.3711353 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= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE= 118 WEIGHT=48.00 EIGENVALUES ARE: -2.7827157 -2.7827157 -1.2600314 -1.2600314 -0.4394659 -0.4394659 -0.3756265 -0.3756265 0.1691678 0.1691678 0.5804511 0.5804511 0.6692288 0.6692288 0.7013693 0.7013693 0.7508256 0.7508256 0.7838271 0.7838271 0.8113809 0.8113809 0.8562433 0.8562433 0.8864731 0.8864731 0.8999356 0.8999356 0.9224488 0.9224488 1.0834533 1.0834533 1.2319877 1.2319877 1.2962167 1.2962167 1.3403526 1.3403526 1.4658921 1.4658921 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= 0.50000 0.33333 -0.16667 46 MATRIX SIZE= 116 WEIGHT=48.00 EIGENVALUES ARE: -2.7813980 -2.7813980 -1.2643024 -1.2643024 -0.4624466 -0.4624466 -0.3810054 -0.3810054 0.2125696 0.2125696 0.5495277 0.5495277 0.6629769 0.6629769 0.6990988 0.6990988 0.7558844 0.7558844 0.7702930 0.7702930 0.7935737 0.7935737 0.8553905 0.8553905 0.8709478 0.8709478 0.8842789 0.8842789 0.9013050 0.9013050 1.1298714 1.1298714 1.2851789 1.2851789 1.3521249 1.3521249 1.4315646 1.4315646 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.820 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= 116 WEIGHT=48.00 EIGENVALUES ARE: -2.7804302 -2.7804302 -1.2674508 -1.2674508 -0.4778719 -0.4778719 -0.3848045 -0.3848045 0.2435084 0.2435084 0.5252838 0.5252838 0.6616030 0.6616030 0.6958220 0.6958220 0.7593380 0.7593380 0.7629117 0.7629117 0.7798762 0.7798762 0.8523218 0.8523218 0.8641036 0.8641036 0.8784942 0.8784942 0.8895363 0.8895363 1.1891781 1.1891781 1.3276500 1.3276500 1.3531352 1.3531352 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.830 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= 0.66667 0.50000 -0.33333 48 MATRIX SIZE= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7800754 -2.7800754 -1.2685891 -1.2685891 -0.4832286 -0.4832286 -0.3861450 -0.3861450 0.2548525 0.2548525 0.5158492 0.5158492 0.6622039 0.6622039 0.6939423 0.6939423 0.7586593 0.7586593 0.7621574 0.7621574 0.7748082 0.7748082 0.8506659 0.8506659 0.8623967 0.8623967 0.8776208 0.8776208 0.8859204 0.8859204 1.2536316 1.2536316 1.2721396 1.2721396 1.3784853 1.3784853 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.850 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 0.16667 0.00000 49 MATRIX SIZE= 118 WEIGHT=24.00 EIGENVALUES ARE: -2.7822755 -2.7822755 -1.2613963 -1.2613963 -0.4398479 -0.4398479 -0.3849465 -0.3849465 0.1586619 0.1586619 0.5915344 0.5915344 0.6866302 0.6866302 0.7117498 0.7117498 0.7495907 0.7495907 0.7784993 0.7784993 0.8137099 0.8137099 0.8562713 0.8562713 0.8819515 0.8819515 0.9036344 0.9036344 0.9463900 0.9463900 1.0296478 1.0296478 1.2986442 1.2986442 1.3235448 1.3235448 1.3430563 1.3430563 1.4104152 1.4104152 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.860 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= 0.58333 0.25000 -0.08333 50 MATRIX SIZE= 116 WEIGHT=48.00 EIGENVALUES ARE: -2.7811051 -2.7811051 -1.2651020 -1.2651020 -0.4573845 -0.4573845 -0.3925878 -0.3925878 0.1815087 0.1815087 0.5877686 0.5877686 0.6821833 0.6821833 0.7153482 0.7153482 0.7550099 0.7550099 0.7692783 0.7692783 0.8001805 0.8001805 0.8570954 0.8570954 0.8706117 0.8706117 0.8858834 0.8858834 0.9211917 0.9211917 1.0617680 1.0617680 1.3456990 1.3456990 1.3764390 1.3764390 1.4119822 1.4119822 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.870 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= 0.66667 0.33333 -0.16667 51 MATRIX SIZE= 116 WEIGHT=48.00 EIGENVALUES ARE: -2.7801480 -2.7801480 -1.2681420 -1.2681420 -0.4708529 -0.4708529 -0.3990714 -0.3990714 0.2017780 0.2017780 0.5776120 0.5776120 0.6802466 0.6802466 0.7215992 0.7215992 0.7590786 0.7590786 0.7651355 0.7651355 0.7885376 0.7885376 0.8559027 0.8559027 0.8635203 0.8635203 0.8766126 0.8766126 0.9018039 0.9018039 1.1044070 1.1044070 1.3523948 1.3523948 1.4031122 1.4031122 1.4952606 1.4952606 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.880 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 -0.25000 52 MATRIX SIZE= 114 WEIGHT=48.00 EIGENVALUES ARE: -2.7796628 -2.7796628 -1.2696703 -1.2696703 -0.4775128 -0.4775128 -0.4025435 -0.4025435 0.2171165 0.2171165 0.5631041 0.5631041 0.6775255 0.6775255 0.7290426 0.7290426 0.7590388 0.7590388 0.7658230 0.7658230 0.7806767 0.7806767 0.8527127 0.8527127 0.8622812 0.8622812 0.8746656 0.8746656 0.8911196 0.8911196 1.1669024 1.1669024 1.2861478 1.2861478 1.4150308 1.4150308 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.890 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= 116 WEIGHT=48.00 EIGENVALUES ARE: -2.7797817 -2.7797817 -1.2693072 -1.2693072 -0.4765757 -0.4765757 -0.4016085 -0.4016085 0.2242646 0.2242646 0.5527858 0.5527858 0.6711553 0.6711553 0.7300123 0.7300123 0.7590049 0.7590049 0.7659546 0.7659546 0.7805993 0.7805993 0.8535575 0.8535575 0.8628876 0.8628876 0.8757596 0.8757596 0.8886776 0.8886776 1.2144458 1.2144458 1.2519078 1.2519078 1.3789646 1.3789646 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.900 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= 116 WEIGHT=48.00 EIGENVALUES ARE: -2.7804723 -2.7804723 -1.2671571 -1.2671571 -0.4685780 -0.4685780 -0.3959096 -0.3959096 0.2188137 0.2188137 0.5519653 0.5519653 0.6646017 0.6646017 0.7235555 0.7235555 0.7600005 0.7600005 0.7641118 0.7641118 0.7886851 0.7886851 0.8568785 0.8568785 0.8656306 0.8656306 0.8794849 0.8794849 0.8941370 0.8941370 1.1633724 1.1633724 1.3158263 1.3158263 1.3354972 1.3354972 1.4436247 1.4436247 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.910 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= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7815469 -2.7815469 -1.2637399 -1.2637399 -0.4551463 -0.4551463 -0.3864463 -0.3864463 0.1988476 0.1988476 0.5617904 0.5617904 0.6634551 0.6634551 0.7136346 0.7136346 0.7552699 0.7552699 0.7711768 0.7711768 0.7999368 0.7999368 0.8571996 0.8571996 0.8739310 0.8739310 0.8887773 0.8887773 0.9056498 0.9056498 1.1200024 1.1200024 1.2762273 1.2762273 1.3402313 1.3402313 1.3800234 1.3800234 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.930 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 0.00000 56 MATRIX SIZE= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7805621 -2.7805621 -1.2667515 -1.2667515 -0.4580166 -0.4580166 -0.4014176 -0.4014176 0.1506685 0.1506685 0.6334674 0.6334674 0.6979248 0.6979248 0.7321778 0.7321778 0.7537797 0.7537797 0.7682939 0.7682939 0.7984045 0.7984045 0.8565116 0.8565116 0.8685155 0.8685155 0.8824998 0.8824998 0.9530509 0.9530509 1.0261804 1.0261804 1.3667543 1.3667543 1.4142649 1.4142649 1.4430092 1.4430092 1.4633772 1.4633772 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.940 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= 114 WEIGHT=48.00 EIGENVALUES ARE: -2.7797466 -2.7797466 -1.2692829 -1.2692829 -0.4663306 -0.4663306 -0.4104343 -0.4104343 0.1588096 0.1588096 0.6346456 0.6346456 0.6973328 0.6973328 0.7480706 0.7480706 0.7591735 0.7591735 0.7669694 0.7669694 0.7922128 0.7922128 0.8568169 0.8568169 0.8634448 0.8634448 0.8731279 0.8731279 0.9278163 0.9278163 1.0532034 1.0532034 1.3883600 1.3883600 1.4371858 1.4371858 1.4783738 1.4783738 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.950 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= 0.83333 0.33333 -0.16667 58 MATRIX SIZE= 114 WEIGHT=48.00 EIGENVALUES ARE: -2.7792609 -2.7792609 -1.2707815 -1.2707815 -0.4707560 -0.4707560 -0.4174329 -0.4174329 0.1746686 0.1746686 0.6166985 0.6166985 0.6940839 0.6940839 0.7583314 0.7583314 0.7618227 0.7618227 0.7697727 0.7697727 0.7926304 0.7926304 0.8548022 0.8548022 0.8619708 0.8619708 0.8695014 0.8695014 0.9074487 0.9074487 1.0914357 1.0914357 1.3276194 1.3276194 1.4589959 1.4589959 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.960 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= 0.91667 0.41667 -0.25000 59 MATRIX SIZE= 116 WEIGHT=48.00 EIGENVALUES ARE: -2.7792368 -2.7792368 -1.2708589 -1.2708589 -0.4721844 -0.4721844 -0.4179657 -0.4179657 0.1942756 0.1942756 0.5921373 0.5921373 0.6861287 0.6861287 0.7571246 0.7571246 0.7601868 0.7601868 0.7719422 0.7719422 0.7894776 0.7894776 0.8543948 0.8543948 0.8623836 0.8623836 0.8709372 0.8709372 0.8949168 0.8949168 1.1563547 1.1563547 1.2640922 1.2640922 1.4223659 1.4223659 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.970 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= 1.00000 0.50000 -0.33333 60 MATRIX SIZE= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7796809 -2.7796809 -1.2695253 -1.2695253 -0.4716168 -0.4716168 -0.4099630 -0.4099630 0.2114461 0.2114461 0.5683795 0.5683795 0.6743803 0.6743803 0.7455767 0.7455767 0.7588599 0.7588599 0.7683248 0.7683248 0.7855963 0.7855963 0.8564027 0.8564027 0.8634572 0.8634572 0.8742798 0.8742798 0.8907888 0.8907888 1.2096573 1.2096573 1.2461416 1.2461416 1.3720873 1.3720873 1.4719609 1.4719609 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.980 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= 0.83333 0.16667 0.00000 61 MATRIX SIZE= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.7793326 -2.7793326 -1.2705450 -1.2705450 -0.4675207 -0.4675207 -0.4142331 -0.4142331 0.1250840 0.1250840 0.6751168 0.6751168 0.7061083 0.7061083 0.7572775 0.7572775 0.7646217 0.7646217 0.7824638 0.7824638 0.7922504 0.7922504 0.8546781 0.8546781 0.8630911 0.8630911 0.8696953 0.8696953 0.9632821 0.9632821 1.0323919 1.0323919 1.4121296 1.4121296 1.4422210 1.4422210 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.990 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 -0.08333 62 MATRIX SIZE= 116 WEIGHT=48.00 EIGENVALUES ARE: -2.7789771 -2.7789771 -1.2716237 -1.2716237 -0.4682520 -0.4682520 -0.4228412 -0.4228412 0.1373616 0.1373616 0.6594090 0.6594090 0.7049290 0.7049290 0.7605796 0.7605796 0.7648741 0.7648741 0.7835560 0.7835560 0.8119059 0.8119059 0.8539494 0.8539494 0.8617329 0.8617329 0.8661223 0.8661223 0.9343664 0.9343664 1.0529033 1.0529033 1.3830599 1.3830599 1.4676099 1.4676099 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.000 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 -0.16667 63 MATRIX SIZE= 114 WEIGHT=24.00 EIGENVALUES ARE: -2.7789418 -2.7789418 -1.2717148 -1.2717148 -0.4683274 -0.4683274 -0.4263466 -0.4263466 0.1626071 0.1626071 0.6302477 0.6302477 0.6984951 0.6984951 0.7603093 0.7603093 0.7644757 0.7644757 0.7815685 0.7815685 0.8084491 0.8084491 0.8542026 0.8542026 0.8617109 0.8617109 0.8665985 0.8665985 0.9108195 0.9108195 1.0872163 1.0872163 1.3205905 1.3205905 1.4678635 1.4678635 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.010 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 0.16667 0.00000 64 MATRIX SIZE= 112 WEIGHT=12.00 EIGENVALUES ARE: -2.7788884 -2.7788884 -1.2719258 -1.2719258 -0.4702742 -0.4702742 -0.4191628 -0.4191628 0.1133174 0.1133174 0.6843130 0.6843130 0.7087416 0.7087416 0.7621462 0.7621462 0.7640971 0.7640971 0.7781867 0.7781867 0.8298763 0.8298763 0.8523713 0.8523713 0.8619686 0.8619686 0.8662027 0.8662027 0.9677712 0.9677712 1.0374742 1.0374742 1.4276854 1.4276854 1.4435143 1.4435143 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.020 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= 0.66667 0.33333 0.00000 65 MATRIX SIZE= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7801719 -2.7801719 -1.2679936 -1.2679936 -0.4654895 -0.4654895 -0.4046510 -0.4046510 0.1882310 0.1882310 0.5931340 0.5931340 0.6830793 0.6830793 0.7327597 0.7327597 0.7591424 0.7591424 0.7656659 0.7656659 0.7922688 0.7922688 0.8581070 0.8581070 0.8651667 0.8651667 0.8766405 0.8766405 0.9066816 0.9066816 1.1003159 1.1003159 1.3472351 1.3472351 1.3961741 1.3961741 1.4373651 1.4373651 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.040 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 -0.08333 66 MATRIX SIZE= 114 WEIGHT=48.00 EIGENVALUES ARE: -2.7794875 -2.7794875 -1.2700945 -1.2700945 -0.4702991 -0.4702991 -0.4145806 -0.4145806 0.1931165 0.1931165 0.5915323 0.5915323 0.6890779 0.6890779 0.7479370 0.7479370 0.7596249 0.7596249 0.7677659 0.7677659 0.7899144 0.7899144 0.8565731 0.8565731 0.8630379 0.8630379 0.8706553 0.8706553 0.8976368 0.8976368 1.1433854 1.1433854 1.2775041 1.2775041 1.4370481 1.4370481 1.4963621 1.4963621 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.050 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= 0.83333 0.50000 -0.16667 67 MATRIX SIZE= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7792365 -2.7792365 -1.2708605 -1.2708605 -0.4717965 -0.4717965 -0.4184651 -0.4184651 0.1949086 0.1949086 0.5895967 0.5895967 0.6920838 0.6920838 0.7535647 0.7535647 0.7598826 0.7598826 0.7688376 0.7688376 0.7915011 0.7915011 0.8546030 0.8546030 0.8625771 0.8625771 0.8697502 0.8697502 0.8945684 0.8945684 1.1948385 1.1948385 1.2063426 1.2063426 1.4588865 1.4588865 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.060 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= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7791935 -2.7791935 -1.2709555 -1.2709555 -0.4667735 -0.4667735 -0.4225893 -0.4225893 0.1612773 0.1612773 0.6310424 0.6310424 0.7029876 0.7029876 0.7584498 0.7584498 0.7641669 0.7641669 0.7715441 0.7715441 0.7990918 0.7990918 0.8568942 0.8568942 0.8622625 0.8622625 0.8666795 0.8666795 0.9122002 0.9122002 1.0930858 1.0930858 1.3241486 1.3241486 1.4531920 1.4531920 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.070 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= 0.91667 0.41667 -0.08333 69 MATRIX SIZE= 116 WEIGHT=48.00 EIGENVALUES ARE: -2.7789360 -2.7789360 -1.2717171 -1.2717171 -0.4650463 -0.4650463 -0.4311526 -0.4311526 0.1705775 0.1705775 0.6176288 0.6176288 0.7051315 0.7051315 0.7607050 0.7607050 0.7640739 0.7640739 0.7723933 0.7723933 0.8116788 0.8116788 0.8559887 0.8559887 0.8618007 0.8618007 0.8646468 0.8646468 0.9022470 0.9022470 1.1352825 1.1352825 1.2530268 1.2530268 1.4925055 1.4925055 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.080 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= 1.00000 0.50000 -0.16667 70 MATRIX SIZE= 116 WEIGHT=24.00 EIGENVALUES ARE: -2.7790440 -2.7790440 -1.2713984 -1.2713984 -0.4667761 -0.4667761 -0.4278824 -0.4278824 0.1823236 0.1823236 0.6037656 0.6037656 0.7000766 0.7000766 0.7592496 0.7592496 0.7626996 0.7626996 0.7700068 0.7700068 0.8039086 0.8039086 0.8565583 0.8565583 0.8627949 0.8627949 0.8656878 0.8656878 0.8974567 0.8974567 1.1909977 1.1909977 1.1988982 1.1988982 1.4731680 1.4731680 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.090 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= 1.00000 0.33333 0.00000 71 MATRIX SIZE= 114 WEIGHT=12.00 EIGENVALUES ARE: -2.7788408 -2.7788408 -1.2720074 -1.2720074 -0.4647115 -0.4647115 -0.4313766 -0.4313766 0.1492409 0.1492409 0.6428410 0.6428410 0.7090464 0.7090464 0.7620799 0.7620799 0.7637614 0.7637614 0.7793975 0.7793975 0.8229712 0.8229712 0.8538223 0.8538223 0.8611308 0.8611308 0.8640627 0.8640627 0.9141598 0.9141598 1.0925777 1.0925777 1.3157916 1.3157916 1.4681054 1.4681054 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.100 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 0.00000 72 MATRIX SIZE= 114 WEIGHT= 6.00 EIGENVALUES ARE: -2.7788171 -2.7788171 -1.2720502 -1.2720502 -0.4597074 -0.4597074 -0.4395698 -0.4395698 0.1697791 0.1697791 0.6165962 0.6165962 0.7105021 0.7105021 0.7627651 0.7627651 0.7636991 0.7636991 0.7711076 0.7711076 0.8224228 0.8224228 0.8560272 0.8560272 0.8601962 0.8601962 0.8635221 0.8635221 0.8998336 0.8998336 1.1885803 1.1885803 1.1912453 1.1912453 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 72 TOTAL TIME: 1.11000000000000 read: 0.000000000000000E+000 alm: 0.160000000000000 hmsec: 0.840000000000001 write: 6.000000000000005E-002