*********** 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 418 0 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE 0.30 -0.70 0.37 0.55 0.30 0.30 0.30 for lo: 0.30 -0.70 0.37 0.55 -2.97 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 0.6000398158E+00 0.4817180963E+00 0.2289917042E-01 -0.2912440328E+00 0.4032908188E-01 1 0.2379802320E+00 -0.3785061274E+00 -0.2435243590E+00 -0.3934329848E+00 0.7851949600E-01 2 -0.5346613005E+00 0.8797048172E-03 0.1155857955E+00 0.3473357265E+00 0.1649916207E-01 3 -0.1583588417E+00 0.1796505869E+00 0.5171825059E+00 0.5869071508E+00 0.4351197134E+00 4 0.8375046269E+00 0.1131382010E+01 -0.5271088107E-01 -0.2930471297E+00 0.3201060441E-02 LO COEFFICIENT: l,A,B,C 0 0.18669 -4.89201 0.00000 LO COEFFICIENT: l,A,B,C 0 0.23438 0.00000 0.88942 LO COEFFICIENT: l,A,B,C 1 0.96449 0.94253 0.00000 LO COEFFICIENT: l,A,B,C 1 0.10043 0.00000 0.90392 LO COEFFICIENT: l,A,B,C 2 0.85970 3.97668 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98021 0.30013 0.00000 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -0.58 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -0.58 0.30 999.00 999.00 0.30 997.00 999.00 999.00 999.00 999.00 999.00 999.00 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.2374477784E+00 0.2910722828E+00 0.4073882367E+00 0.5027331445E+00 0.1979821378E+00 1 0.3630602690E+00 -0.1780480148E+00 -0.3580521118E+00 -0.4798509126E+00 0.1718663340E+00 2 0.8455636606E+00 0.6867327606E+00 -0.7363420603E-01 -0.3412168494E+00 0.4864249538E-02 3 0.9946508125E+00 0.1356996628E+01 -0.4729954331E-01 -0.3037583784E+00 0.1578492149E-02 4 0.1112776828E+01 0.2091033017E+01 -0.3483868072E-01 -0.2792927085E+00 0.7227139846E-03 LO COEFFICIENT: l,A,B,C 0 0.96798 0.56419 0.00000 LO COEFFICIENT: l,A,B,C 0 0.39281 0.00000 0.62991 LO COEFFICIENT: l,A,B,C 1 0.92186 0.93476 0.00000 Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.160 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.150, DIAG= 0.170 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.9132091 -2.9132091 -1.2304407 -1.2304407 -0.6146961 -0.6146961 -0.5521237 -0.5521237 -0.5521237 -0.5521237 -0.4845705 -0.4845705 0.3272228 0.3272228 0.3272228 0.3272228 0.3333934 0.3333934 0.4678403 0.4678403 0.4678403 0.4678403 0.5040282 0.5040282 0.5520679 0.5520679 0.6072857 0.6072857 0.6072857 0.6072857 0.6615528 0.6615528 0.7589208 0.7589208 0.7589208 0.7589208 0.7692128 0.7692128 1.0437810 1.0437810 1.0452665 1.0452665 1.0452665 1.0452665 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.150, DIAG= 0.150 CPTIME Hsoset= 0.150, Horb= 0.000 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE= 132 WEIGHT= 8.00 EIGENVALUES ARE: -2.9129908 -2.9129908 -1.2318227 -1.2318227 -0.6370995 -0.6370995 -0.5533286 -0.5533286 -0.5276894 -0.5276894 -0.4866486 -0.4866486 0.3316919 0.3316919 0.3333928 0.3333928 0.3423360 0.3423360 0.4675398 0.4675398 0.4682958 0.4682958 0.5027977 0.5027977 0.5533713 0.5533713 0.6052878 0.6052878 0.6079978 0.6079978 0.6631094 0.6631094 0.7471679 0.7471679 0.7503854 0.7503854 0.7607523 0.7607523 1.0539330 1.0539330 1.0558550 1.0558550 1.0665841 1.0665841 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.150 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.150 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE= 132 WEIGHT= 8.00 EIGENVALUES ARE: -2.9123936 -2.9123936 -1.2356044 -1.2356044 -0.6702393 -0.6702393 -0.5565684 -0.5565684 -0.5153309 -0.5153309 -0.4650278 -0.4650278 0.3438041 0.3438041 0.3452882 0.3452882 0.3701879 0.3701879 0.4672392 0.4672392 0.4695196 0.4695196 0.4999574 0.4999574 0.5577658 0.5577658 0.5990740 0.5990740 0.6093311 0.6093311 0.6679611 0.6679611 0.7188777 0.7188777 0.7322974 0.7322974 0.7445285 0.7445285 1.0728852 1.0728852 1.0798343 1.0798343 1.1203972 1.1203972 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.140 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE= 128 WEIGHT= 8.00 EIGENVALUES ARE: -2.9115765 -2.9115765 -1.2408329 -1.2408329 -0.6983013 -0.6983013 -0.5608416 -0.5608416 -0.5306527 -0.5306527 -0.4183999 -0.4183999 0.3601069 0.3601069 0.3613118 0.3613118 0.4035097 0.4035097 0.4691896 0.4691896 0.4707150 0.4707150 0.4968592 0.4968592 0.5648506 0.5648506 0.5888609 0.5888609 0.6087122 0.6087122 0.6737735 0.6737735 0.6879169 0.6879169 0.7185346 0.7185346 0.7331411 0.7331411 1.0892119 1.0892119 1.1028769 1.1028769 1.1775282 1.1775282 1.4601530 1.4601530 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.150 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE= 128 WEIGHT= 8.00 EIGENVALUES ARE: -2.9107576 -2.9107576 -1.2460559 -1.2460559 -0.7187422 -0.7187422 -0.5650967 -0.5650967 -0.5473014 -0.5473014 -0.3755546 -0.3755546 0.3762164 0.3762164 0.3788802 0.3788802 0.4277127 0.4277127 0.4709034 0.4709034 0.4751797 0.4751797 0.4964353 0.4964353 0.5632128 0.5632128 0.5835695 0.5835695 0.6041754 0.6041754 0.6503942 0.6503942 0.6902224 0.6902224 0.7172162 0.7172162 0.7335652 0.7335652 1.0956463 1.0956463 1.1153772 1.1153772 1.2176108 1.2176108 1.4356642 1.4356642 1.4878277 1.4878277 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.150 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE= 126 WEIGHT= 8.00 EIGENVALUES ARE: -2.9101572 -2.9101572 -1.2502950 -1.2502950 -0.7311505 -0.7311505 -0.5682296 -0.5682296 -0.5591004 -0.5591004 -0.3457502 -0.3457502 0.3880767 0.3880767 0.3942200 0.3942200 0.4382777 0.4382777 0.4698968 0.4698968 0.4833928 0.4833928 0.5010276 0.5010276 0.5429206 0.5429206 0.5888561 0.5888561 0.5985444 0.5985444 0.6280185 0.6280185 0.6993615 0.6993615 0.7239895 0.7239895 0.7421737 0.7421737 1.0944704 1.0944704 1.1172190 1.1172190 1.2525551 1.2525551 1.3787147 1.3787147 1.4714366 1.4714366 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.130 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE= 126 WEIGHT= 4.00 EIGENVALUES ARE: -2.9099376 -2.9099376 -1.2512122 -1.2512122 -0.7354262 -0.7354262 -0.5690595 -0.5690595 -0.5633158 -0.5633158 -0.3349186 -0.3349186 0.3925049 0.3925049 0.4011391 0.4011391 0.4394735 0.4394735 0.4691940 0.4691940 0.4947243 0.4947243 0.5012212 0.5012212 0.5276043 0.5276043 0.5912614 0.5912614 0.5961422 0.5961422 0.6204191 0.6204191 0.7031215 0.7031215 0.7281094 0.7281094 0.7471695 0.7471695 1.0927752 1.0927752 1.1161441 1.1161441 1.2939309 1.2939309 1.3210206 1.3210206 1.4660188 1.4660188 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.160 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE= 132 WEIGHT= 6.00 EIGENVALUES ARE: -2.9129180 -2.9129180 -1.2322685 -1.2322685 -0.6425330 -0.6425330 -0.5552520 -0.5552520 -0.5183327 -0.5183327 -0.4890764 -0.4890764 0.3331550 0.3331550 0.3371573 0.3371573 0.3439315 0.3439315 0.4627038 0.4627038 0.4719885 0.4719885 0.5029212 0.5029212 0.5538028 0.5538028 0.6059234 0.6059234 0.6071663 0.6071663 0.6637110 0.6637110 0.7318905 0.7318905 0.7567724 0.7567724 0.7627268 0.7627268 1.0543147 1.0543147 1.0562001 1.0562001 1.0772525 1.0772525 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.150 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.160 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE= 132 WEIGHT=24.00 EIGENVALUES ARE: -2.9124472 -2.9124472 -1.2351772 -1.2351772 -0.6679752 -0.6679752 -0.5608955 -0.5608955 -0.5005014 -0.5005014 -0.4778341 -0.4778341 0.3427134 0.3427134 0.3479472 0.3479472 0.3654993 0.3654993 0.4557010 0.4557010 0.4760832 0.4760832 0.5021262 0.5021262 0.5572181 0.5572181 0.6014012 0.6014012 0.6087194 0.6087194 0.6677416 0.6677416 0.7072641 0.7072641 0.7452022 0.7452022 0.7519410 0.7519410 1.0694565 1.0694565 1.0748553 1.0748553 1.1174984 1.1174984 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.160 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE= 132 WEIGHT=24.00 EIGENVALUES ARE: -2.9117034 -2.9117034 -1.2403595 -1.2403595 -0.6942941 -0.6942941 -0.5721683 -0.5721683 -0.5087787 -0.5087787 -0.4336032 -0.4336032 0.3576212 0.3576212 0.3630675 0.3630675 0.3975101 0.3975101 0.4486724 0.4486724 0.4804542 0.4804542 0.5016305 0.5016305 0.5639207 0.5639207 0.5924787 0.5924787 0.6098677 0.6098677 0.6742149 0.6742149 0.6871265 0.6871265 0.7214678 0.7214678 0.7395728 0.7395728 1.0865949 1.0865949 1.0973210 1.0973210 1.1716020 1.1716020 1.4669838 1.4669838 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.050, DIAG= 0.120 CPTIME Hsoset= 0.050, Horb= 0.000 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.9108851 -2.9108851 -1.2458396 -1.2458396 -0.7152638 -0.7152638 -0.5858858 -0.5858858 -0.5166602 -0.5166602 -0.3903496 -0.3903496 0.3741071 0.3741071 0.3802558 0.3802558 0.4225444 0.4225444 0.4471273 0.4471273 0.4842972 0.4842972 0.5032564 0.5032564 0.5682417 0.5682417 0.5840925 0.5840925 0.6074547 0.6074547 0.6605618 0.6605618 0.6879664 0.6879664 0.7085272 0.7085272 0.7346463 0.7346463 1.0944528 1.0944528 1.1117313 1.1117313 1.2188651 1.2188651 1.4362634 1.4362634 1.4874439 1.4874439 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.130, DIAG= 0.150 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9102119 -2.9102119 -1.2494991 -1.2494991 -0.7289568 -0.7289568 -0.5976432 -0.5976432 -0.5218262 -0.5218262 -0.3569147 -0.3569147 0.3878227 0.3878227 0.3960761 0.3960761 0.4314530 0.4314530 0.4528673 0.4528673 0.4860373 0.4860373 0.5099451 0.5099451 0.5541188 0.5541188 0.5884709 0.5884709 0.6022804 0.6022804 0.6359601 0.6359601 0.6960490 0.6960490 0.7148994 0.7148994 0.7385754 0.7385754 1.0941641 1.0941641 1.1161335 1.1161335 1.2532817 1.2532817 1.3972837 1.3972837 1.4736917 1.4736917 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.140 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE= 124 WEIGHT=24.00 EIGENVALUES ARE: -2.9098652 -2.9098652 -1.2509531 -1.2509531 -0.7350822 -0.7350822 -0.6040437 -0.6040437 -0.5237304 -0.5237304 -0.3401543 -0.3401543 0.3949976 0.3949976 0.4059048 0.4059048 0.4349063 0.4349063 0.4549552 0.4549552 0.4877633 0.4877633 0.5202075 0.5202075 0.5339468 0.5339468 0.5927083 0.5927083 0.5987099 0.5987099 0.6224945 0.6224945 0.7025994 0.7025994 0.7204610 0.7204610 0.7440888 0.7440888 1.0914826 1.0914826 1.1167621 1.1167621 1.2874250 1.2874250 1.3481014 1.3481014 1.4646485 1.4646485 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.140 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9099384 -2.9099384 -1.2508651 -1.2508651 -0.7337750 -0.7337750 -0.6036194 -0.6036194 -0.5222713 -0.5222713 -0.3439826 -0.3439826 0.3937482 0.3937482 0.4032485 0.4032485 0.4369591 0.4369591 0.4543830 0.4543830 0.4842971 0.4842971 0.5168224 0.5168224 0.5402586 0.5402586 0.5914519 0.5914519 0.5999804 0.5999804 0.6251937 0.6251937 0.7013108 0.7013108 0.7192613 0.7192613 0.7421930 0.7421930 1.0891150 1.0891150 1.1194398 1.1194398 1.2766380 1.2766380 1.3638024 1.3638024 1.4672616 1.4672616 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.150 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9104118 -2.9104118 -1.2488104 -1.2488104 -0.7249044 -0.7249044 -0.5965274 -0.5965274 -0.5175707 -0.5175707 -0.3675182 -0.3675182 0.3846053 0.3846053 0.3896519 0.3896519 0.4331587 0.4331587 0.4541252 0.4541252 0.4782960 0.4782960 0.5084701 0.5084701 0.5601951 0.5601951 0.5857098 0.5857098 0.6047801 0.6047801 0.6434190 0.6434190 0.6935736 0.6935736 0.7120212 0.7120212 0.7354557 0.7354557 1.0887483 1.0887483 1.1210245 1.1210245 1.2427859 1.2427859 1.4124665 1.4124665 1.4821472 1.4821472 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.140, DIAG= 0.160 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE= 132 WEIGHT=24.00 EIGENVALUES ARE: -2.9111580 -2.9111580 -1.2442706 -1.2442706 -0.7084624 -0.7084624 -0.5845916 -0.5845916 -0.5100770 -0.5100770 -0.4055847 -0.4055847 0.3695801 0.3695801 0.3723219 0.3723219 0.4167168 0.4167168 0.4545967 0.4545967 0.4749970 0.4749970 0.5034500 0.5034500 0.5685528 0.5685528 0.5844656 0.5844656 0.6093661 0.6093661 0.6693283 0.6693283 0.6856633 0.6856633 0.7074184 0.7074184 0.7349783 0.7349783 1.0875417 1.0875417 1.1137575 1.1137575 1.2046171 1.2046171 1.4444205 1.4444205 1.4954643 1.4954643 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.150 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.160 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE= 132 WEIGHT=24.00 EIGENVALUES ARE: -2.9119757 -2.9119757 -1.2382159 -1.2382159 -0.6853372 -0.6853372 -0.5708476 -0.5708476 -0.5014036 -0.5014036 -0.4506956 -0.4506956 0.3522612 0.3522612 0.3559198 0.3559198 0.3871739 0.3871739 0.4583156 0.4583156 0.4733386 0.4733386 0.5016449 0.5016449 0.5614967 0.5614967 0.5946483 0.5946483 0.6103329 0.6103329 0.6720149 0.6720149 0.7000966 0.7000966 0.7183759 0.7183759 0.7453474 0.7453474 1.0783021 1.0783021 1.0952592 1.0952592 1.1522901 1.1522901 1.4805371 1.4805371 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.150 CPTIME Hsoset= 0.140, Horb= 0.000 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE= 132 WEIGHT=12.00 EIGENVALUES ARE: -2.9126461 -2.9126461 -1.2339835 -1.2339835 -0.6583465 -0.6583465 -0.5591741 -0.5591741 -0.5024812 -0.5024812 -0.4863923 -0.4863923 0.3384769 0.3384769 0.3419400 0.3419400 0.3576543 0.3576543 0.4634251 0.4634251 0.4713947 0.4713947 0.5018237 0.5018237 0.5557529 0.5557529 0.6022234 0.6022234 0.6088490 0.6088490 0.6659018 0.6659018 0.7256294 0.7256294 0.7381200 0.7381200 0.7571989 0.7571989 1.0625839 1.0625839 1.0719182 1.0719182 1.0993948 1.0993948 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.160 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.160 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE= 134 WEIGHT= 6.00 EIGENVALUES ARE: -2.9121221 -2.9121221 -1.2377099 -1.2377099 -0.6816825 -0.6816825 -0.5636027 -0.5636027 -0.5009025 -0.5009025 -0.4625644 -0.4625644 0.3503223 0.3503223 0.3607488 0.3607488 0.3762338 0.3762338 0.4380934 0.4380934 0.4828396 0.4828396 0.5045499 0.5045499 0.5598041 0.5598041 0.6024030 0.6024030 0.6074146 0.6074146 0.6715793 0.6715793 0.6850583 0.6850583 0.7490945 0.7490945 0.7500535 0.7500535 1.0759649 1.0759649 1.0797521 1.0797521 1.1451288 1.1451288 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.150 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE= 130 WEIGHT=24.00 EIGENVALUES ARE: -2.9115049 -2.9115049 -1.2415614 -1.2415614 -0.7009923 -0.7009923 -0.5755739 -0.5755739 -0.5028771 -0.5028771 -0.4303954 -0.4303954 0.3637181 0.3637181 0.3761136 0.3761136 0.4017435 0.4017435 0.4201592 0.4201592 0.4889298 0.4889298 0.5070737 0.5070737 0.5658166 0.5658166 0.5964038 0.5964038 0.6095550 0.6095550 0.6690186 0.6690186 0.6803501 0.6803501 0.7322471 0.7322471 0.7410698 0.7410698 1.0828184 1.0828184 1.0991238 1.0991238 1.1913051 1.1913051 1.4638389 1.4638389 1.4884260 1.4884260 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.140, DIAG= 0.140 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9107601 -2.9107601 -1.2455785 -1.2455785 -0.7180689 -0.7180689 -0.5965639 -0.5965639 -0.4977584 -0.4977584 -0.3965331 -0.3965331 0.3783143 0.3783143 0.3927780 0.3927780 0.4046675 0.4046675 0.4323398 0.4323398 0.4933500 0.4933500 0.5110406 0.5110406 0.5725810 0.5725810 0.5878924 0.5878924 0.6106101 0.6106101 0.6612252 0.6612252 0.6905242 0.6905242 0.7076024 0.7076024 0.7327275 0.7327275 1.0855901 1.0855901 1.1165339 1.1165339 1.2407792 1.2407792 1.4213267 1.4213267 1.4724363 1.4724363 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.140 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9100872 -2.9100872 -1.2502563 -1.2502563 -0.7303988 -0.7303988 -0.6166620 -0.6166620 -0.4920095 -0.4920095 -0.3678097 -0.3678097 0.3853289 0.3853289 0.4040520 0.4040520 0.4106254 0.4106254 0.4508073 0.4508073 0.4937568 0.4937568 0.5180938 0.5180938 0.5660419 0.5660419 0.5902073 0.5902073 0.6083898 0.6083898 0.6490475 0.6490475 0.6830478 0.6830478 0.7108138 0.7108138 0.7333174 0.7333174 1.0838628 1.0838628 1.1256419 1.1256419 1.2746915 1.2746915 1.3876447 1.3876447 1.4666808 1.4666808 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.100 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE= 124 WEIGHT=24.00 EIGENVALUES ARE: -2.9096672 -2.9096672 -1.2522344 -1.2522344 -0.7364486 -0.7364486 -0.6301723 -0.6301723 -0.4869027 -0.4869027 -0.3507893 -0.3507893 0.3887741 0.3887741 0.4131760 0.4131760 0.4217062 0.4217062 0.4558919 0.4558919 0.4911552 0.4911552 0.5262371 0.5262371 0.5517658 0.5517658 0.5963180 0.5963180 0.6058172 0.6058172 0.6302918 0.6302918 0.6900000 0.6900000 0.7091611 0.7091611 0.7427477 0.7427477 1.0809511 1.0809511 1.1298919 1.1298919 1.2901879 1.2901879 1.3673178 1.3673178 1.4657635 1.4657635 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.150 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.150 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.9096133 -2.9096133 -1.2532384 -1.2532384 -0.7365526 -0.7365526 -0.6348204 -0.6348204 -0.4822694 -0.4822694 -0.3506518 -0.3506518 0.3943517 0.3943517 0.4171785 0.4171785 0.4234999 0.4234999 0.4528516 0.4528516 0.4860635 0.4860635 0.5279287 0.5279287 0.5477029 0.5477029 0.5963660 0.5963660 0.6074018 0.6074018 0.6268401 0.6268401 0.6970618 0.6970618 0.7027192 0.7027192 0.7439203 0.7439203 1.0755664 1.0755664 1.1342776 1.1342776 1.2923474 1.2923474 1.3673021 1.3673021 1.4710620 1.4710620 1.4998849 1.4998849 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.130 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9099401 -2.9099401 -1.2512032 -1.2512032 -0.7308436 -0.7308436 -0.6295411 -0.6295411 -0.4780701 -0.4780701 -0.3676293 -0.3676293 0.3946170 0.3946170 0.4095069 0.4095069 0.4212523 0.4212523 0.4497927 0.4497927 0.4786000 0.4786000 0.5213393 0.5213393 0.5594771 0.5594771 0.5900362 0.5900362 0.6111828 0.6111828 0.6409733 0.6409733 0.6872120 0.6872120 0.7079667 0.7079667 0.7331419 0.7331419 1.0713566 1.0713566 1.1365916 1.1365916 1.2813190 1.2813190 1.3819994 1.3819994 1.4835789 1.4835789 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.140 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9105595 -2.9105595 -1.2476184 -1.2476184 -0.7195521 -0.7195521 -0.6154783 -0.6154783 -0.4761450 -0.4761450 -0.3972918 -0.3972918 0.3846854 0.3846854 0.3898395 0.3898395 0.4272753 0.4272753 0.4410734 0.4410734 0.4737649 0.4737649 0.5144976 0.5144976 0.5726312 0.5726312 0.5809735 0.5809735 0.6136896 0.6136896 0.6618670 0.6618670 0.6836313 0.6836313 0.7041729 0.7041729 0.7273840 0.7273840 1.0743657 1.0743657 1.1309776 1.1309776 1.2496739 1.2496739 1.4077237 1.4077237 1.4916212 1.4916212 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.120, DIAG= 0.140 CPTIME Hsoset= 0.120, Horb= 0.000 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE= 130 WEIGHT=12.00 EIGENVALUES ARE: -2.9113046 -2.9113046 -1.2429519 -1.2429519 -0.7036304 -0.7036304 -0.5946085 -0.5946085 -0.4816762 -0.4816762 -0.4294241 -0.4294241 0.3681230 0.3681230 0.3714340 0.3714340 0.4120093 0.4120093 0.4459054 0.4459054 0.4731111 0.4731111 0.5077284 0.5077284 0.5689351 0.5689351 0.5861473 0.5861473 0.6127689 0.6127689 0.6758564 0.6758564 0.6856932 0.6856932 0.7023037 0.7023037 0.7377038 0.7377038 1.0795790 1.0795790 1.1157047 1.1157047 1.2001602 1.2001602 1.4459357 1.4459357 1.4929940 1.4929940 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.120, DIAG= 0.130 CPTIME Hsoset= 0.120, Horb= 0.000 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE= 126 WEIGHT= 6.00 EIGENVALUES ARE: -2.9110339 -2.9110339 -1.2440453 -1.2440453 -0.7143630 -0.7143630 -0.5745901 -0.5745901 -0.5160507 -0.5160507 -0.4051098 -0.4051098 0.3754209 0.3754209 0.3912645 0.3912645 0.3942057 0.3942057 0.4183442 0.4183442 0.4962240 0.4962240 0.5115896 0.5115896 0.5709860 0.5709860 0.5978067 0.5978067 0.6081253 0.6081253 0.6576829 0.6576829 0.6890744 0.6890744 0.7265485 0.7265485 0.7383569 0.7383569 1.0716364 1.0716364 1.1166337 1.1166337 1.2354814 1.2354814 1.4375976 1.4375976 1.4634462 1.4634462 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.120, DIAG= 0.140 CPTIME Hsoset= 0.120, Horb= 0.000 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9104157 -2.9104157 -1.2480744 -1.2480744 -0.7277331 -0.7277331 -0.5912870 -0.5912870 -0.5113053 -0.5113053 -0.3789555 -0.3789555 0.3644625 0.3644625 0.3939463 0.3939463 0.4124862 0.4124862 0.4404838 0.4404838 0.5018249 0.5018249 0.5169801 0.5169801 0.5776163 0.5776163 0.5922216 0.5922216 0.6100283 0.6100283 0.6529736 0.6529736 0.7004394 0.7004394 0.7112252 0.7112252 0.7284932 0.7284932 1.0637714 1.0637714 1.1353790 1.1353790 1.2880376 1.2880376 1.3925110 1.3925110 1.4505953 1.4505953 1.4902863 1.4902863 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.100 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE= 124 WEIGHT=24.00 EIGENVALUES ARE: -2.9098163 -2.9098163 -1.2516254 -1.2516254 -0.7370672 -0.7370672 -0.6174532 -0.6174532 -0.4930920 -0.4930920 -0.3593991 -0.3593991 0.3513802 0.3513802 0.4085357 0.4085357 0.4287728 0.4287728 0.4586911 0.4586911 0.5033994 0.5033994 0.5242523 0.5242523 0.5738169 0.5738169 0.5928785 0.5928785 0.6117735 0.6117735 0.6530684 0.6530684 0.6774664 0.6774664 0.7101112 0.7101112 0.7346084 0.7346084 1.0614021 1.0614021 1.1472706 1.1472706 1.3140050 1.3140050 1.3580559 1.3580559 1.4510390 1.4510390 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.130 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9093963 -2.9093963 -1.2544193 -1.2544193 -0.7413123 -0.7413123 -0.6394142 -0.6394142 -0.4739943 -0.4739943 -0.3501813 -0.3501813 0.3514427 0.3514427 0.4187014 0.4187014 0.4405356 0.4405356 0.4670147 0.4670147 0.4992469 0.4992469 0.5310348 0.5310348 0.5619842 0.5619842 0.5997878 0.5997878 0.6127976 0.6127976 0.6436621 0.6436621 0.6665056 0.6665056 0.7000860 0.7000860 0.7526640 0.7526640 1.0630312 1.0630312 1.1523682 1.1523682 1.2998017 1.2998017 1.3526141 1.3526141 1.4527525 1.4527525 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.120, DIAG= 0.130 CPTIME Hsoset= 0.120, Horb= 0.000 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE= 124 WEIGHT=24.00 EIGENVALUES ARE: -2.9092690 -2.9092690 -1.2544714 -1.2544714 -0.7407184 -0.7407184 -0.6515799 -0.6515799 -0.4580331 -0.4580331 -0.3534916 -0.3534916 0.3635614 0.3635614 0.4210161 0.4210161 0.4452609 0.4452609 0.4641942 0.4641942 0.4904157 0.4904157 0.5331533 0.5331533 0.5539469 0.5539469 0.6030388 0.6030388 0.6156349 0.6156349 0.6336900 0.6336900 0.6759044 0.6759044 0.6877634 0.6877634 0.7586235 0.7586235 1.0623531 1.0623531 1.1548095 1.1548095 1.2934862 1.2934862 1.3523028 1.3523028 1.4578415 1.4578415 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.120, DIAG= 0.140 CPTIME Hsoset= 0.120, Horb= 0.000 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9094686 -2.9094686 -1.2537166 -1.2537166 -0.7363885 -0.7363885 -0.6517488 -0.6517488 -0.4486007 -0.4486007 -0.3684506 -0.3684506 0.3823195 0.3823195 0.4152826 0.4152826 0.4351293 0.4351293 0.4591536 0.4591536 0.4808741 0.4808741 0.5292406 0.5292406 0.5569037 0.5569037 0.5972823 0.5972823 0.6195008 0.6195008 0.6413598 0.6413598 0.6756454 0.6756454 0.6895072 0.6895072 0.7480748 0.7480748 1.0588704 1.0588704 1.1539662 1.1539662 1.3015831 1.3015831 1.3536554 1.3536554 1.4700920 1.4700920 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.120, DIAG= 0.130 CPTIME Hsoset= 0.120, Horb= 0.000 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE= 126 WEIGHT=12.00 EIGENVALUES ARE: -2.9099410 -2.9099410 -1.2510424 -1.2510424 -0.7291598 -0.7291598 -0.6391010 -0.6391010 -0.4523895 -0.4523895 -0.3864906 -0.3864906 0.3947486 0.3947486 0.4128526 0.4128526 0.4131863 0.4131863 0.4519375 0.4519375 0.4749977 0.4749977 0.5227434 0.5227434 0.5658024 0.5658024 0.5884137 0.5884137 0.6185873 0.6185873 0.6536377 0.6536377 0.6747553 0.6747553 0.7034989 0.7034989 0.7286292 0.7286292 1.0619031 1.0619031 1.1459570 1.1459570 1.2913943 1.2913943 1.3711844 1.3711844 1.4869553 1.4869553 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.120, DIAG= 0.140 CPTIME Hsoset= 0.120, Horb= 0.000 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE= 126 WEIGHT= 6.00 EIGENVALUES ARE: -2.9099443 -2.9099443 -1.2512684 -1.2512684 -0.7386191 -0.7386191 -0.5852044 -0.5852044 -0.5302044 -0.5302044 -0.3540395 -0.3540395 0.3349949 0.3349949 0.4077676 0.4077676 0.4308941 0.4308941 0.4558703 0.4558703 0.5085674 0.5085674 0.5236810 0.5236810 0.5838172 0.5838172 0.5925983 0.5925983 0.6071011 0.6071011 0.6480314 0.6480314 0.6977743 0.6977743 0.7127550 0.7127550 0.7323517 0.7323517 1.0422952 1.0422952 1.1562648 1.1562648 1.3522710 1.3522710 1.3559575 1.3559575 1.4300153 1.4300153 1.4692823 1.4692823 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.130 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9094716 -2.9094716 -1.2540866 -1.2540866 -0.7462396 -0.7462396 -0.6040288 -0.6040288 -0.5190690 -0.5190690 -0.3363900 -0.3363900 0.3166788 0.3166788 0.4211452 0.4211452 0.4453252 0.4453252 0.4720389 0.4720389 0.5124940 0.5124940 0.5325631 0.5325631 0.5802245 0.5802245 0.5938179 0.5938179 0.6082023 0.6082023 0.6445538 0.6445538 0.6811414 0.6811414 0.7051581 0.7051581 0.7511870 0.7511870 1.0331384 1.0331384 1.1699973 1.1699973 1.3113726 1.3113726 1.3847521 1.3847521 1.4389490 1.4389490 1.4841036 1.4841036 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.080, DIAG= 0.110 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE= 124 WEIGHT=24.00 EIGENVALUES ARE: -2.9091250 -2.9091250 -1.2559910 -1.2559910 -0.7489854 -0.7489854 -0.6310891 -0.6310891 -0.4922961 -0.4922961 -0.3312897 -0.3312897 0.3140794 0.3140794 0.4296428 0.4296428 0.4540143 0.4540143 0.4830977 0.4830977 0.5108967 0.5108967 0.5396225 0.5396225 0.5670018 0.5670018 0.6004265 0.6004265 0.6128672 0.6128672 0.6400161 0.6400161 0.6640096 0.6640096 0.6920407 0.6920407 0.7708952 0.7708952 1.0382117 1.0382117 1.1741304 1.1741304 1.2834607 1.2834607 1.3674690 1.3674690 1.4393685 1.4393685 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.130, DIAG= 0.130 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.9089975 -2.9089975 -1.2574575 -1.2574575 -0.7470999 -0.7470999 -0.6514545 -0.6514545 -0.4652103 -0.4652103 -0.3396939 -0.3396939 0.3274845 0.3274845 0.4308513 0.4308513 0.4571633 0.4571633 0.4852264 0.4852264 0.4989693 0.4989693 0.5397188 0.5397188 0.5564988 0.5564988 0.6079690 0.6079690 0.6182470 0.6182470 0.6368578 0.6368578 0.6577793 0.6577793 0.6801931 0.6801931 0.7777229 0.7777229 1.0476401 1.0476401 1.1727848 1.1727848 1.2788567 1.2788567 1.3491090 1.3491090 1.4416593 1.4416593 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.140 CPTIME Hsoset= 0.110, Horb= 0.000 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE= 126 WEIGHT=12.00 EIGENVALUES ARE: -2.9091234 -2.9091234 -1.2559537 -1.2559537 -0.7421048 -0.7421048 -0.6592410 -0.6592410 -0.4459036 -0.4459036 -0.3567240 -0.3567240 0.3528442 0.3528442 0.4246545 0.4246545 0.4532791 0.4532791 0.4746698 0.4746698 0.4849878 0.4849878 0.5356358 0.5356358 0.5536666 0.5536666 0.6050313 0.6050313 0.6226784 0.6226784 0.6409096 0.6409096 0.6649131 0.6649131 0.6747127 0.6747127 0.7679012 0.7679012 1.0530630 1.0530630 1.1669134 1.1669134 1.2949072 1.2949072 1.3392540 1.3392540 1.4522158 1.4522158 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.110, DIAG= 0.140 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE= 126 WEIGHT= 6.00 EIGENVALUES ARE: -2.9091457 -2.9091457 -1.2563571 -1.2563571 -0.7531574 -0.7531574 -0.5928859 -0.5928859 -0.5400211 -0.5400211 -0.3175432 -0.3175432 0.2939278 0.2939278 0.4323261 0.4323261 0.4557555 0.4557555 0.4873326 0.4873326 0.5187253 0.5187253 0.5449545 0.5449545 0.5845649 0.5845649 0.5910214 0.5910214 0.6007572 0.6007572 0.6358426 0.6358426 0.6776202 0.6776202 0.7015021 0.7015021 0.7727470 0.7727470 1.0128224 1.0128224 1.1840337 1.1840337 1.2787369 1.2787369 1.4103792 1.4103792 1.4487194 1.4487194 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.130 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9089260 -2.9089260 -1.2579184 -1.2579184 -0.7555517 -0.7555517 -0.6111962 -0.6111962 -0.5236355 -0.5236355 -0.3118132 -0.3118132 0.2879667 0.2879667 0.4382978 0.4382978 0.4606365 0.4606365 0.4972085 0.4972085 0.5213779 0.5213779 0.5555856 0.5555856 0.5718417 0.5718417 0.5941083 0.5941083 0.6019563 0.6019563 0.6290520 0.6290520 0.6718125 0.6718125 0.6923073 0.6923073 0.7886984 0.7886984 1.0126099 1.0126099 1.1859480 1.1859480 1.2605426 1.2605426 1.3965844 1.3965844 1.4373598 1.4373598 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.120, DIAG= 0.130 CPTIME Hsoset= 0.120, Horb= 0.000 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE= 126 WEIGHT=12.00 EIGENVALUES ARE: -2.9088719 -2.9088719 -1.2582483 -1.2582483 -0.7530811 -0.7530811 -0.6359476 -0.6359476 -0.4924180 -0.4924180 -0.3208302 -0.3208302 0.3000795 0.3000795 0.4376941 0.4376941 0.4610990 0.4610990 0.4970449 0.4970449 0.5148342 0.5148342 0.5491763 0.5491763 0.5611494 0.5611494 0.6047882 0.6047882 0.6104972 0.6104972 0.6280302 0.6280302 0.6634055 0.6634055 0.6824279 0.6824279 0.7904151 0.7904151 1.0288641 1.0288641 1.1823213 1.1823213 1.2605917 1.2605917 1.3719384 1.3719384 1.4338823 1.4338823 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.120, DIAG= 0.120 CPTIME Hsoset= 0.120, Horb= 0.000 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE= 128 WEIGHT= 3.00 EIGENVALUES ARE: -2.9088533 -2.9088533 -1.2582583 -1.2582583 -0.7580065 -0.7580065 -0.5956768 -0.5956768 -0.5435100 -0.5435100 -0.3040860 -0.3040860 0.2786132 0.2786132 0.4414441 0.4414441 0.4626480 0.4626480 0.5025019 0.5025019 0.5255798 0.5255798 0.5719500 0.5719500 0.5772258 0.5772258 0.5812809 0.5812809 0.5922893 0.5922893 0.6258218 0.6258218 0.6739876 0.6739876 0.6948806 0.6948806 0.7962688 0.7962688 1.0011063 1.0011063 1.1876870 1.1876870 1.2535678 1.2535678 1.4044614 1.4044614 1.4424018 1.4424018 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.070, DIAG= 0.110 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE= 134 WEIGHT=24.00 EIGENVALUES ARE: -2.9119031 -2.9119031 -1.2391238 -1.2391238 -0.6881158 -0.6881158 -0.5734146 -0.5734146 -0.4943871 -0.4943871 -0.4530686 -0.4530686 0.3542293 0.3542293 0.3616422 0.3616422 0.3882350 0.3882350 0.4428951 0.4428951 0.4806376 0.4806376 0.5039945 0.5039945 0.5620375 0.5620375 0.5963117 0.5963117 0.6101774 0.6101774 0.6731723 0.6731723 0.6868439 0.6868439 0.7296397 0.7296397 0.7467329 0.7467329 1.0796827 1.0796827 1.0925689 1.0925689 1.1590659 1.1590659 1.4822807 1.4822807 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.130 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE= 128 WEIGHT=48.00 EIGENVALUES ARE: -2.9111588 -2.9111588 -1.2435025 -1.2435025 -0.7080903 -0.7080903 -0.5926037 -0.5926037 -0.4916482 -0.4916482 -0.4168805 -0.4168805 0.3701945 0.3701945 0.3782817 0.3782817 0.4149663 0.4149663 0.4326075 0.4326075 0.4832489 0.4832489 0.5079458 0.5079458 0.5697504 0.5697504 0.5870853 0.5870853 0.6117025 0.6117025 0.6698561 0.6698561 0.6852402 0.6852402 0.7089994 0.7089994 0.7356428 0.7356428 1.0850435 1.0850435 1.1122580 1.1122580 1.2106466 1.2106466 1.4404837 1.4404837 1.4885830 1.4885830 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.100, DIAG= 0.130 CPTIME Hsoset= 0.100, Horb= 0.000 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE= 126 WEIGHT=48.00 EIGENVALUES ARE: -2.9104131 -2.9104131 -1.2484185 -1.2484185 -0.7237389 -0.7237389 -0.6107679 -0.6107679 -0.4918901 -0.4918901 -0.3813085 -0.3813085 0.3852664 0.3852664 0.3959338 0.3959338 0.4182103 0.4182103 0.4439246 0.4439246 0.4846650 0.4846650 0.5138281 0.5138281 0.5684297 0.5684297 0.5851140 0.5851140 0.6099619 0.6099619 0.6543451 0.6543451 0.6868809 0.6868809 0.7068385 0.7068385 0.7311034 0.7311034 1.0835813 1.0835813 1.1238091 1.1238091 1.2542822 1.2542822 1.4059584 1.4059584 1.4811457 1.4811457 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.120 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE= 126 WEIGHT=48.00 EIGENVALUES ARE: -2.9098666 -2.9098666 -1.2515069 -1.2515069 -0.7333020 -0.7333020 -0.6232758 -0.6232758 -0.4928992 -0.4928992 -0.3555746 -0.3555746 0.3947057 0.3947057 0.4101460 0.4101460 0.4188997 0.4188997 0.4523427 0.4523427 0.4862848 0.4862848 0.5215835 0.5215835 0.5535774 0.5535774 0.5921961 0.5921961 0.6061740 0.6061740 0.6333473 0.6333473 0.6925376 0.6925376 0.7113482 0.7113482 0.7380747 0.7380747 1.0826140 1.0826140 1.1262968 1.1262968 1.2811133 1.2811133 1.3777728 1.3777728 1.4718717 1.4718717 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.100, DIAG= 0.130 CPTIME Hsoset= 0.100, Horb= 0.000 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9096663 -2.9096663 -1.2525377 -1.2525377 -0.7364919 -0.7364919 -0.6277114 -0.6277114 -0.4933580 -0.4933580 -0.3461863 -0.3461863 0.3975524 0.3975524 0.4139156 0.4139156 0.4235147 0.4235147 0.4524759 0.4524759 0.4878666 0.4878666 0.5279122 0.5279122 0.5426518 0.5426518 0.5955894 0.5955894 0.6040828 0.6040828 0.6243188 0.6243188 0.6998420 0.6998420 0.7085849 0.7085849 0.7436141 0.7436141 1.0834418 1.0834418 1.1256304 1.1256304 1.2926570 1.2926570 1.3625165 1.3625165 1.4668023 1.4668023 1.4957216 1.4957216 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.130 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.9108872 -2.9108872 -1.2449662 -1.2449662 -0.7160140 -0.7160140 -0.5915064 -0.5915064 -0.4982656 -0.4982656 -0.4038929 -0.4038929 0.3769957 0.3769957 0.3923625 0.3923625 0.3993965 0.3993965 0.4258357 0.4258357 0.4940315 0.4940315 0.5119667 0.5119667 0.5726151 0.5726151 0.5908735 0.5908735 0.6114743 0.6114743 0.6596876 0.6596876 0.6907838 0.6907838 0.7171446 0.7171446 0.7316703 0.7316703 1.0791529 1.0791529 1.1173248 1.1173248 1.2393837 1.2393837 1.4245184 1.4245184 1.4711494 1.4711494 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.110 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE= 124 WEIGHT=48.00 EIGENVALUES ARE: -2.9102150 -2.9102150 -1.2488856 -1.2488856 -0.7284546 -0.7284546 -0.6148251 -0.6148251 -0.4851970 -0.4851970 -0.3796081 -0.3796081 0.3765468 0.3765468 0.3980168 0.3980168 0.4121502 0.4121502 0.4473863 0.4473863 0.4959627 0.4959627 0.5186538 0.5186538 0.5747372 0.5747372 0.5871979 0.5871979 0.6133517 0.6133517 0.6561225 0.6561225 0.6856211 0.6856211 0.7112272 0.7112272 0.7248269 0.7248269 1.0750382 1.0750382 1.1314042 1.1314042 1.2838784 1.2838784 1.3828443 1.3828443 1.4662020 1.4662020 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.100, DIAG= 0.130 CPTIME Hsoset= 0.100, Horb= 0.000 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE= 124 WEIGHT=48.00 EIGENVALUES ARE: -2.9096686 -2.9096686 -1.2524120 -1.2524120 -0.7362951 -0.7362951 -0.6349672 -0.6349672 -0.4731353 -0.4731353 -0.3614104 -0.3614104 0.3720335 0.3720335 0.4084433 0.4084433 0.4282132 0.4282132 0.4598073 0.4598073 0.4946564 0.4946564 0.5260849 0.5260849 0.5638145 0.5638145 0.5938113 0.5938113 0.6131835 0.6131835 0.6467726 0.6467726 0.6729587 0.6729587 0.7062195 0.7062195 0.7400507 0.7400507 1.0737159 1.0737159 1.1382113 1.1382113 1.2996238 1.2996238 1.3600524 1.3600524 1.4622883 1.4622883 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.120 CPTIME Hsoset= 0.100, Horb= 0.000 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE= 124 WEIGHT=48.00 EIGENVALUES ARE: -2.9093950 -2.9093950 -1.2538698 -1.2538698 -0.7390606 -0.7390606 -0.6466232 -0.6466232 -0.4645470 -0.4645470 -0.3539063 -0.3539063 0.3759433 0.3759433 0.4124500 0.4124500 0.4392931 0.4392931 0.4603981 0.4603981 0.4914045 0.4914045 0.5312384 0.5312384 0.5537935 0.5537935 0.5989237 0.5989237 0.6130982 0.6130982 0.6322039 0.6322039 0.6806159 0.6806159 0.6965197 0.6965197 0.7518814 0.7518814 1.0737974 1.0737974 1.1410687 1.1410687 1.2944555 1.2944555 1.3573792 1.3573792 1.4615325 1.4615325 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.120, DIAG= 0.120 CPTIME Hsoset= 0.120, Horb= 0.000 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE= 126 WEIGHT=48.00 EIGENVALUES ARE: -2.9094681 -2.9094681 -1.2538754 -1.2538754 -0.7373040 -0.7373040 -0.6475110 -0.6475110 -0.4600295 -0.4600295 -0.3599577 -0.3599577 0.3847778 0.3847778 0.4092960 0.4092960 0.4356416 0.4356416 0.4584960 0.4584960 0.4868270 0.4868270 0.5295782 0.5295782 0.5549249 0.5549249 0.5969918 0.5969918 0.6150717 0.6150717 0.6351630 0.6351630 0.6808859 0.6808859 0.6957076 0.6957076 0.7482108 0.7482108 1.0703814 1.0703814 1.1427057 1.1427057 1.2966759 1.2966759 1.3587677 1.3587677 1.4670313 1.4670313 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.120 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE= 126 WEIGHT=48.00 EIGENVALUES ARE: -2.9098681 -2.9098681 -1.2515052 -1.2515052 -0.7313015 -0.7313015 -0.6371839 -0.6371839 -0.4610303 -0.4610303 -0.3772998 -0.3772998 0.3928041 0.3928041 0.4035948 0.4035948 0.4180523 0.4180523 0.4544951 0.4544951 0.4832021 0.4832021 0.5233849 0.5233849 0.5651098 0.5651098 0.5896647 0.5896647 0.6165969 0.6165969 0.6507349 0.6507349 0.6756916 0.6756916 0.7050312 0.7050312 0.7316047 0.7316047 1.0690035 1.0690035 1.1399251 1.1399251 1.2937824 1.2937824 1.3684603 1.3684603 1.4785668 1.4785668 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.120, DIAG= 0.120 CPTIME Hsoset= 0.120, Horb= 0.000 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9104870 -2.9104870 -1.2476443 -1.2476443 -0.7212112 -0.7212112 -0.6175748 -0.6175748 -0.4712666 -0.4712666 -0.3985914 -0.3985914 0.3853545 0.3853545 0.3968362 0.3968362 0.4119774 0.4119774 0.4402749 0.4402749 0.4827405 0.4827405 0.5161058 0.5161058 0.5751592 0.5751592 0.5814631 0.5814631 0.6152182 0.6152182 0.6614701 0.6614701 0.6840535 0.6840535 0.7072996 0.7072996 0.7236722 0.7236722 1.0756385 1.0756385 1.1293616 1.1293616 1.2596320 1.2596320 1.3994948 1.3994948 1.4856767 1.4856767 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.130 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE= 124 WEIGHT=24.00 EIGENVALUES ARE: -2.9098704 -2.9098704 -1.2510694 -1.2510694 -0.7376029 -0.7376029 -0.6077786 -0.6077786 -0.5038996 -0.5038996 -0.3581160 -0.3581160 0.3432645 0.3432645 0.4080749 0.4080749 0.4301768 0.4301768 0.4577496 0.4577496 0.5059293 0.5059293 0.5242025 0.5242025 0.5791967 0.5791967 0.5907440 0.5907440 0.6118540 0.6118540 0.6500172 0.6500172 0.6885672 0.6885672 0.7103426 0.7103426 0.7319148 0.7319148 1.0535975 1.0535975 1.1510964 1.1510964 1.3335752 1.3335752 1.3498920 1.3498920 1.4470428 1.4470428 1.4868666 1.4868666 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.110 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE= 124 WEIGHT=48.00 EIGENVALUES ARE: -2.9093974 -2.9093974 -1.2542489 -1.2542489 -0.7433163 -0.7433163 -0.6319170 -0.6319170 -0.4832065 -0.4832065 -0.3468822 -0.3468822 0.3343711 0.3343711 0.4188405 0.4188405 0.4444155 0.4444155 0.4713148 0.4713148 0.5057238 0.5057238 0.5322584 0.5322584 0.5697902 0.5697902 0.5946549 0.5946549 0.6156510 0.6156510 0.6488495 0.6488495 0.6665297 0.6665297 0.6982618 0.6982618 0.7531353 0.7531353 1.0541145 1.0541145 1.1585327 1.1585327 1.3097893 1.3097893 1.3493717 1.3493717 1.4468530 1.4468530 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.120 CPTIME Hsoset= 0.110, Horb= 0.000 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE= 126 WEIGHT=48.00 EIGENVALUES ARE: -2.9091239 -2.9091239 -1.2559283 -1.2559283 -0.7443486 -0.7443486 -0.6512209 -0.6512209 -0.4613064 -0.4613064 -0.3469767 -0.3469767 0.3394959 0.3394959 0.4221813 0.4221813 0.4535941 0.4535941 0.4768918 0.4768918 0.4994498 0.4994498 0.5366746 0.5366746 0.5594774 0.5594774 0.6001492 0.6001492 0.6190596 0.6190596 0.6420461 0.6420461 0.6585915 0.6585915 0.6868491 0.6868491 0.7681883 0.7681883 1.0602627 1.0602627 1.1601644 1.1601644 1.2902145 1.2902145 1.3432067 1.3432067 1.4457647 1.4457647 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.120, DIAG= 0.120 CPTIME Hsoset= 0.120, Horb= 0.000 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE= 126 WEIGHT=48.00 EIGENVALUES ARE: -2.9091233 -2.9091233 -1.2559712 -1.2559712 -0.7418109 -0.7418109 -0.6598335 -0.6598335 -0.4450389 -0.4450389 -0.3572991 -0.3572991 0.3555749 0.3555749 0.4178086 0.4178086 0.4548524 0.4548524 0.4730716 0.4730716 0.4894128 0.4894128 0.5358693 0.5358693 0.5547422 0.5547422 0.6019973 0.6019973 0.6216930 0.6216930 0.6400130 0.6400130 0.6641093 0.6641093 0.6791372 0.6791372 0.7673496 0.7673496 1.0625626 1.0625626 1.1587948 1.1587948 1.2952090 1.2952090 1.3358898 1.3358898 1.4508755 1.4508755 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.110, DIAG= 0.120 CPTIME Hsoset= 0.110, Horb= 0.000 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9093958 -2.9093958 -1.2542685 -1.2542685 -0.7372627 -0.7372627 -0.6549241 -0.6549241 -0.4424946 -0.4424946 -0.3706305 -0.3706305 0.3761966 0.3761966 0.4094477 0.4094477 0.4411606 0.4411606 0.4646333 0.4646333 0.4840329 0.4840329 0.5306246 0.5306246 0.5584919 0.5584919 0.5966394 0.5966394 0.6220837 0.6220837 0.6464137 0.6464137 0.6673291 0.6673291 0.6871517 0.6871517 0.7515017 0.7515017 1.0625899 1.0625899 1.1523817 1.1523817 1.3084936 1.3084936 1.3403828 1.3403828 1.4637940 1.4637940 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.070, DIAG= 0.090 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE= 124 WEIGHT=24.00 EIGENVALUES ARE: -2.9091254 -2.9091254 -1.2565425 -1.2565425 -0.7509793 -0.7509793 -0.6190792 -0.6190792 -0.5086354 -0.5086354 -0.3251328 -0.3251328 0.3040690 0.3040690 0.4305793 0.4305793 0.4551668 0.4551668 0.4856718 0.4856718 0.5154456 0.5154456 0.5426073 0.5426073 0.5738161 0.5738161 0.5934933 0.5934933 0.6108557 0.6108557 0.6376428 0.6376428 0.6711868 0.6711868 0.6944317 0.6944317 0.7722253 0.7722253 1.0283067 1.0283067 1.1781211 1.1781211 1.2808113 1.2808113 1.3831621 1.3831621 1.4381726 1.4381726 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.070, DIAG= 0.100 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE= 124 WEIGHT=48.00 EIGENVALUES ARE: -2.9089252 -2.9089252 -1.2574605 -1.2574605 -0.7510055 -0.7510055 -0.6411413 -0.6411413 -0.4830642 -0.4830642 -0.3274404 -0.3274404 0.3080256 0.3080256 0.4328158 0.4328158 0.4600198 0.4600198 0.4926416 0.4926416 0.5122502 0.5122502 0.5453455 0.5453455 0.5656517 0.5656517 0.5943724 0.5943724 0.6186040 0.6186040 0.6328677 0.6328677 0.6604900 0.6604900 0.6834258 0.6834258 0.7849946 0.7849946 1.0392937 1.0392937 1.1768003 1.1768003 1.2674165 1.2674165 1.3613306 1.3613306 1.4352789 1.4352789 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.090, DIAG= 0.080 CPTIME Hsoset= 0.090, Horb= 0.000 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9089245 -2.9089245 -1.2576964 -1.2576964 -0.7471214 -0.7471214 -0.6569593 -0.6569593 -0.4575718 -0.4575718 -0.3414861 -0.3414861 0.3270797 0.3270797 0.4274589 0.4274589 0.4604888 0.4604888 0.4913253 0.4913253 0.4976555 0.4976555 0.5413576 0.5413576 0.5574142 0.5574142 0.6022531 0.6022531 0.6223255 0.6223255 0.6376869 0.6376869 0.6542076 0.6542076 0.6764960 0.6764960 0.7826445 0.7826445 1.0534491 1.0534491 1.1707156 1.1707156 1.2763025 1.2763025 1.3395027 1.3395027 1.4389034 1.4389034 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.080, DIAG= 0.080 CPTIME Hsoset= 0.080, Horb= 0.000 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE= 124 WEIGHT=12.00 EIGENVALUES ARE: -2.9088526 -2.9088526 -1.2580997 -1.2580997 -0.7554601 -0.7554601 -0.6229834 -0.6229834 -0.5104087 -0.5104087 -0.3128454 -0.3128454 0.2894152 0.2894152 0.4391037 0.4391037 0.4621076 0.4621076 0.4998458 0.4998458 0.5215576 0.5215576 0.5551868 0.5551868 0.5772072 0.5772072 0.5814203 0.5814203 0.6102814 0.6102814 0.6266632 0.6266632 0.6681364 0.6681364 0.6872498 0.6872498 0.7937930 0.7937930 1.0183310 1.0183310 1.1844010 1.1844010 1.2558125 1.2558125 1.3860646 1.3860646 1.4339307 1.4339307 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.080, DIAG= 0.100 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9096695 -2.9096695 -1.2526472 -1.2526472 -0.7361917 -0.7361917 -0.6372569 -0.6372569 -0.4654876 -0.4654876 -0.3676837 -0.3676837 0.3644657 0.3644657 0.4071639 0.4071639 0.4312825 0.4312825 0.4616339 0.4616339 0.4955433 0.4955433 0.5267314 0.5267314 0.5686831 0.5686831 0.5909016 0.5909016 0.6182155 0.6182155 0.6528516 0.6528516 0.6705281 0.6705281 0.7012511 0.7012511 0.7384351 0.7384351 1.0693904 1.0693904 1.1419481 1.1419481 1.3157163 1.3157163 1.3442661 1.3442661 1.4620739 1.4620739 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.090, DIAG= 0.080 CPTIME Hsoset= 0.090, Horb= 0.000 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE= 124 WEIGHT=48.00 EIGENVALUES ARE: -2.9092697 -2.9092697 -1.2547225 -1.2547225 -0.7403237 -0.7403237 -0.6541207 -0.6541207 -0.4498038 -0.4498038 -0.3603739 -0.3603739 0.3593829 0.3593829 0.4109640 0.4109640 0.4482410 0.4482410 0.4702669 0.4702669 0.4938919 0.4938919 0.5334657 0.5334657 0.5598192 0.5598192 0.5959370 0.5959370 0.6209010 0.6209010 0.6461915 0.6461915 0.6615126 0.6615126 0.6886493 0.6886493 0.7584364 0.7584364 1.0714532 1.0714532 1.1470976 1.1470976 1.3058379 1.3058379 1.3339534 1.3339534 1.4532654 1.4532654 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.090, DIAG= 0.090 CPTIME Hsoset= 0.090, Horb= 0.000 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.9091234 -2.9091234 -1.2558172 -1.2558172 -0.7415241 -0.7415241 -0.6604097 -0.6604097 -0.4440914 -0.4440914 -0.3578873 -0.3578873 0.3587682 0.3587682 0.4111726 0.4111726 0.4559768 0.4559768 0.4721057 0.4721057 0.4929184 0.4929184 0.5360196 0.5360196 0.5560318 0.5560318 0.5986111 0.5986111 0.6209164 0.6209164 0.6393143 0.6393143 0.6637231 0.6637231 0.6826972 0.6826972 0.7668077 0.7668077 1.0742528 1.0742528 1.1484234 1.1484234 1.2954394 1.2954394 1.3325660 1.3325660 1.4495786 1.4495786 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.080, DIAG= 0.060 CPTIME Hsoset= 0.080, Horb= 0.000 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE= 124 WEIGHT=24.00 EIGENVALUES ARE: -2.9090710 -2.9090710 -1.2559274 -1.2559274 -0.7458111 -0.7458111 -0.6504865 -0.6504865 -0.4629984 -0.4629984 -0.3443499 -0.3443499 0.3298423 0.3298423 0.4214844 0.4214844 0.4561412 0.4561412 0.4826483 0.4826483 0.5045177 0.5045177 0.5394315 0.5394315 0.5643938 0.5643938 0.5927815 0.5927815 0.6219137 0.6219137 0.6440584 0.6440584 0.6559795 0.6559795 0.6846190 0.6846190 0.7722331 0.7722331 1.0604399 1.0604399 1.1606818 1.1606818 1.2888619 1.2888619 1.3392265 1.3392265 1.4412628 1.4412628 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.080, DIAG= 0.080 CPTIME Hsoset= 0.080, Horb= 0.000 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE= 124 WEIGHT=48.00 EIGENVALUES ARE: -2.9089244 -2.9089244 -1.2565854 -1.2565854 -0.7450398 -0.7450398 -0.6634873 -0.6634873 -0.4441528 -0.4441528 -0.3502189 -0.3502189 0.3364876 0.3364876 0.4169522 0.4169522 0.4617103 0.4617103 0.4891095 0.4891095 0.4985922 0.4985922 0.5406226 0.5406226 0.5619682 0.5619682 0.5930753 0.5930753 0.6243341 0.6243341 0.6432839 0.6432839 0.6499012 0.6499012 0.6767357 0.6767357 0.7812598 0.7812598 1.0714118 1.0714118 1.1579487 1.1579487 1.2852713 1.2852713 1.3202367 1.3202367 1.4388467 1.4388467 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.090, DIAG= 0.080 CPTIME Hsoset= 0.090, Horb= 0.000 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE= 124 WEIGHT=24.00 EIGENVALUES ARE: -2.9089972 -2.9089972 -1.2559002 -1.2559002 -0.7429139 -0.7429139 -0.6650384 -0.6650384 -0.4373456 -0.4373456 -0.3579579 -0.3579579 0.3481732 0.3481732 0.4120091 0.4120091 0.4600593 0.4600593 0.4841691 0.4841691 0.4932717 0.4932717 0.5389701 0.5389701 0.5582124 0.5582124 0.5961922 0.5961922 0.6245500 0.6245500 0.6456055 0.6456055 0.6519275 0.6519275 0.6766756 0.6766756 0.7755060 0.7755060 1.0743836 1.0743836 1.1532388 1.1532388 1.3003122 1.3003122 1.3120303 1.3120303 1.4430513 1.4430513 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.080, DIAG= 0.090 CPTIME Hsoset= 0.080, Horb= 0.000 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE= 124 WEIGHT=12.00 EIGENVALUES ARE: -2.9088518 -2.9088518 -1.2572728 -1.2572728 -0.7490820 -0.7490820 -0.6551570 -0.6551570 -0.4624664 -0.4624664 -0.3355730 -0.3355730 0.3167979 0.3167979 0.4268961 0.4268961 0.4626580 0.4626580 0.4946726 0.4946726 0.5086166 0.5086166 0.5434865 0.5434865 0.5737236 0.5737236 0.5821403 0.5821403 0.6239329 0.6239329 0.6351928 0.6351928 0.6535094 0.6535094 0.6781637 0.6781637 0.7887766 0.7887766 1.0558716 1.0558716 1.1698390 1.1698390 1.2674376 1.2674376 1.3389909 1.3389909 1.4342283 1.4342283 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.080, DIAG= 0.100 CPTIME Hsoset= 0.070, Horb= 0.000 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE= 126 WEIGHT= 6.00 EIGENVALUES ARE: -2.9088513 -2.9088513 -1.2568246 -1.2568246 -0.7448475 -0.7448475 -0.6686737 -0.6686737 -0.4358656 -0.4358656 -0.3531650 -0.3531650 0.3370368 0.3370368 0.4127605 0.4127605 0.4640014 0.4640014 0.4955287 0.4955287 0.4974865 0.4974865 0.5409311 0.5409311 0.5696790 0.5696790 0.5845080 0.5845080 0.6254809 0.6254809 0.6426911 0.6426911 0.6477951 0.6477951 0.6736868 0.6736868 0.7862288 0.7862288 1.0804721 1.0804721 1.1544500 1.1544500 1.2918296 1.2918296 1.2993340 1.2993340 1.4360826 1.4360826 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 72 TOTAL TIME: 24.1600000000000 read: 0.200000000000003 alm: 4.36000000000000 hmsec: 17.3400000000000 write: 2.25999999999998