*********** spin-orbit calculation ************** non-spin polarized case LMAX= 4 S-O eigenvectors and eigenvalues Emin= -10.0000 Emax= 2.5000 SOC on atom 2 SWITCHED OFF !!! 0.0 0.0 angle (M,z), angle (M,x) deg 418 3 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE 0.30 -0.74 0.37 0.54 0.30 0.30 0.30 for lo: 0.30 -0.74 0.37 0.54 -3.08 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 0.6112770035E+00 0.4543710459E+00 0.1204109700E-01 -0.2976230109E+00 0.3559279967E-01 1 0.2367697239E+00 -0.3749278164E+00 -0.2480705287E+00 -0.3987348986E+00 0.8084179729E-01 2 -0.5362441529E+00 0.2202881612E-03 0.1168624673E+00 0.3494581438E+00 0.1671421703E-01 3 -0.1554689233E+00 0.1742842716E+00 0.5354747698E+00 0.6055530515E+00 0.4616760379E+00 4 0.8458259750E+00 0.1155613166E+01 -0.5196569338E-01 -0.2925619509E+00 0.3046848609E-02 LO COEFFICIENT: l,A,B,C 0 0.10385 -5.27187 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22597 0.00000 0.89971 LO COEFFICIENT: l,A,B,C 1 0.96509 0.92113 0.00000 LO COEFFICIENT: l,A,B,C 1 0.15367 0.00000 0.85330 LO COEFFICIENT: l,A,B,C 2 0.86005 3.94648 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98109 0.28485 0.00000 -4.97000000000000 relativistic lo: 1 -1.50000000000007 0.236769723939554 RLO COEFFICIENT: l,A,B,C 1 3.29118 0.00000 -4.01410 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -0.62 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -0.62 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 -0.2368991067E+00 0.2898156214E+00 0.4084473970E+00 0.5047624958E+00 0.1988296192E+00 1 0.3516462565E+00 -0.1924338063E+00 -0.3638707053E+00 -0.4775951157E+00 0.1770388757E+00 2 0.8433813807E+00 0.6779313343E+00 -0.7405720249E-01 -0.3416715670E+00 0.4928422048E-02 3 0.9933627155E+00 0.1349671091E+01 -0.4744819586E-01 -0.3040056165E+00 0.1590358033E-02 4 0.1111879996E+01 0.2084579367E+01 -0.3491031937E-01 -0.2794502498E+00 0.7263409257E-03 LO COEFFICIENT: l,A,B,C 0 0.96815 0.56152 0.00000 LO COEFFICIENT: l,A,B,C 0 0.42283 0.00000 0.60280 LO COEFFICIENT: l,A,B,C 1 0.92635 0.89522 0.00000 Seclr4(Cholesky complete) : 1.100 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.180 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.080 CPTIME HAMILT= 0.070, DIAG= 0.280 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 138 WEIGHT= 1.00 EIGENVALUES ARE: -3.0218773 -3.0218773 -1.4804581 -1.4804581 -0.6521874 -0.6521874 -0.5870314 -0.5870314 -0.5870314 -0.5870314 -0.5192711 -0.5192711 0.3075135 0.3075135 0.3075135 0.3075135 0.3147857 0.3147857 0.4521034 0.4521034 0.4521034 0.4521034 0.4893488 0.4893488 0.5347501 0.5347501 0.5946466 0.5946466 0.5946466 0.5946466 0.6517653 0.6517653 0.7325838 0.7325838 0.7325838 0.7325838 0.7442215 0.7442215 1.0313814 1.0313814 1.0473903 1.0473903 1.0473903 1.0473903 1.5622366 1.5622366 1.5622366 1.5622366 1.6064688 1.6064688 1.6520788 1.6520788 1.8049056 1.8049056 1.8049057 1.8049057 2.1627966 2.1627966 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.570 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.180 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.080 CPTIME HAMILT= 0.080, DIAG= 0.280 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE= 144 WEIGHT= 8.00 EIGENVALUES ARE: -3.0216837 -3.0216837 -1.4812673 -1.4812673 -0.6735086 -0.6735086 -0.5882225 -0.5882225 -0.5640078 -0.5640078 -0.5214236 -0.5214236 0.3119559 0.3119559 0.3135165 0.3135165 0.3233062 0.3233062 0.4516679 0.4516679 0.4524535 0.4524535 0.4877162 0.4877162 0.5359982 0.5359982 0.5921599 0.5921599 0.5952311 0.5952311 0.6531210 0.6531210 0.7220985 0.7220985 0.7249085 0.7249085 0.7366281 0.7366281 1.0524989 1.0524989 1.0561129 1.0561129 1.0571334 1.0571334 1.5387892 1.5387892 1.5542791 1.5542791 1.5944870 1.5944870 1.6616563 1.6616563 1.7848979 1.7848979 1.8195433 1.8195433 2.2128243 2.2128243 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 2.020 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.180 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.100 CPTIME HAMILT= 0.070, DIAG= 0.300 CPTIME Hsoset= 0.060, Horb= 0.000 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE= 144 WEIGHT= 8.00 EIGENVALUES ARE: -3.0211543 -3.0211543 -1.4834732 -1.4834732 -0.7059763 -0.7059763 -0.5913425 -0.5913425 -0.5508591 -0.5508591 -0.5023112 -0.5023112 0.3240182 0.3240182 0.3251772 0.3251772 0.3499405 0.3499405 0.4507133 0.4507133 0.4533521 0.4533521 0.4837786 0.4837786 0.5401367 0.5401367 0.5844785 0.5844785 0.5962300 0.5962300 0.6571512 0.6571512 0.6968662 0.6968662 0.7083391 0.7083391 0.7219719 0.7219719 1.0720753 1.0720753 1.0796090 1.0796090 1.1064525 1.1064525 1.4902753 1.4902753 1.5334158 1.5334158 1.5687728 1.5687728 1.6500411 1.6500411 1.7817663 1.7817663 1.8621924 1.8621924 2.3142856 2.3142856 2.4398279 2.4398279 2.4476256 2.4476256 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 2.490 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.190 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.090 CPTIME HAMILT= 0.070, DIAG= 0.290 CPTIME Hsoset= 0.060, Horb= 0.000 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE= 146 WEIGHT= 8.00 EIGENVALUES ARE: -3.0204300 -3.0204300 -1.4864765 -1.4864765 -0.7338316 -0.7338316 -0.5955116 -0.5955116 -0.5657290 -0.5657290 -0.4579399 -0.4579399 0.3403080 0.3403080 0.3408317 0.3408317 0.3821051 0.3821051 0.4510830 0.4510830 0.4541315 0.4541315 0.4796407 0.4796407 0.5465382 0.5465382 0.5721298 0.5721298 0.5953132 0.5953132 0.6597627 0.6597627 0.6712668 0.6712668 0.6953340 0.6953340 0.7120100 0.7120100 1.0873721 1.0873721 1.1018310 1.1018310 1.1635299 1.1635299 1.4527410 1.4527410 1.5065839 1.5065839 1.5418230 1.5418230 1.5947444 1.5947444 1.8351623 1.8351623 1.9299373 1.9299373 2.3570953 2.3570953 2.3630109 2.3630109 2.4059705 2.4059705 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 2.960 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.200 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.110 CPTIME HAMILT= 0.070, DIAG= 0.310 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE= 150 WEIGHT= 8.00 EIGENVALUES ARE: -3.0197047 -3.0197047 -1.4894728 -1.4894728 -0.7542776 -0.7542776 -0.5996729 -0.5996729 -0.5823633 -0.5823633 -0.4167639 -0.4167639 0.3564446 0.3564446 0.3583576 0.3583576 0.4050479 0.4050479 0.4538808 0.4538808 0.4542621 0.4542621 0.4790920 0.4790920 0.5433170 0.5433170 0.5655195 0.5655195 0.5907825 0.5907825 0.6375217 0.6375217 0.6734410 0.6734410 0.6934475 0.6934475 0.7132532 0.7132532 1.0943924 1.0943924 1.1146179 1.1146179 1.2059291 1.2059291 1.4306858 1.4306858 1.4818788 1.4818788 1.5191886 1.5191886 1.5506737 1.5506737 1.9157983 1.9157983 2.0162368 2.0162368 2.2951152 2.2951152 2.3025410 2.3025410 2.3669353 2.3669353 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 3.450 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.190 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.100 CPTIME HAMILT= 0.080, DIAG= 0.310 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE= 148 WEIGHT= 8.00 EIGENVALUES ARE: -3.0191731 -3.0191731 -1.4916634 -1.4916634 -0.7666495 -0.7666495 -0.6027220 -0.6027220 -0.5942323 -0.5942323 -0.3880519 -0.3880519 0.3683201 0.3683201 0.3742687 0.3742687 0.4135596 0.4135596 0.4526172 0.4526172 0.4595615 0.4595615 0.4834417 0.4834417 0.5234382 0.5234382 0.5704525 0.5704525 0.5854183 0.5854183 0.6191202 0.6191202 0.6786063 0.6786063 0.6989274 0.6989274 0.7216765 0.7216765 1.0948393 1.0948393 1.1174667 1.1174667 1.2444568 1.2444568 1.3723314 1.3723314 1.4657118 1.4657118 1.5051990 1.5051990 1.5687260 1.5687260 1.9955118 1.9955118 2.0980303 2.0980303 2.2516120 2.2516120 2.2882017 2.2882017 2.2908650 2.2908650 2.4380131 2.4380131 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 3.950 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.200 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.100 CPTIME HAMILT= 0.090, DIAG= 0.310 CPTIME Hsoset= 0.080, Horb= 0.000 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE= 148 WEIGHT= 4.00 EIGENVALUES ARE: -3.0189787 -3.0189787 -1.4924650 -1.4924650 -0.7707759 -0.7707759 -0.6037857 -0.6037857 -0.5984852 -0.5984852 -0.3777078 -0.3777078 0.3727374 0.3727374 0.3818824 0.3818824 0.4134263 0.4134263 0.4518345 0.4518345 0.4664846 0.4664846 0.4840357 0.4840357 0.5114841 0.5114841 0.5728120 0.5728120 0.5831565 0.5831565 0.6128615 0.6128615 0.6807068 0.6807068 0.7023458 0.7023458 0.7262848 0.7262848 1.0940076 1.0940076 1.1169606 1.1169606 1.2933239 1.2933239 1.3078623 1.3078623 1.4603120 1.4603120 1.5009601 1.5009601 1.5886849 1.5886849 2.0300334 2.0300334 2.1289654 2.1289654 2.2194399 2.2194399 2.3132069 2.3132069 2.3180804 2.3180804 2.3518247 2.3518247 2.4448732 2.4448732 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 4.420 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.160 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.090 CPTIME HAMILT= 0.060, DIAG= 0.250 CPTIME Hsoset= 0.060, Horb= 0.000 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE= 140 WEIGHT= 6.00 EIGENVALUES ARE: -3.0216192 -3.0216192 -1.4815353 -1.4815353 -0.6787974 -0.6787974 -0.5899937 -0.5899937 -0.5551365 -0.5551365 -0.5237272 -0.5237272 0.3127147 0.3127147 0.3174559 0.3174559 0.3252130 0.3252130 0.4466334 0.4466334 0.4561553 0.4561553 0.4877142 0.4877142 0.5364179 0.5364179 0.5933038 0.5933038 0.5936768 0.5936768 0.6536500 0.6536500 0.7091188 0.7091188 0.7305333 0.7305333 0.7376593 0.7376593 1.0529660 1.0529660 1.0563790 1.0563790 1.0673437 1.0673437 1.5386303 1.5386303 1.5460997 1.5460997 1.5895956 1.5895956 1.6643446 1.6643446 1.7867827 1.7867827 1.8158612 1.8158612 2.2290381 2.2290381 2.4848038 2.4848038 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 4.830 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.190 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.100 CPTIME HAMILT= 0.060, DIAG= 0.290 CPTIME Hsoset= 0.050, Horb= 0.000 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE= 144 WEIGHT=24.00 EIGENVALUES ARE: -3.0212016 -3.0212016 -1.4832700 -1.4832700 -0.7037577 -0.7037577 -0.5954357 -0.5954357 -0.5363736 -0.5363736 -0.5148819 -0.5148819 0.3217489 0.3217489 0.3281938 0.3281938 0.3461255 0.3461255 0.4389562 0.4389562 0.4600495 0.4600495 0.4861924 0.4861924 0.5396993 0.5396993 0.5873878 0.5873878 0.5952263 0.5952263 0.6571050 0.6571050 0.6875066 0.6875066 0.7201127 0.7201127 0.7274158 0.7274158 1.0700800 1.0700800 1.0738512 1.0738512 1.1034745 1.1034745 1.5022515 1.5022515 1.5272248 1.5272248 1.5669111 1.5669111 1.6665881 1.6665881 1.7789988 1.7789988 1.8435418 1.8435418 2.3078959 2.3078959 2.4124357 2.4124357 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 5.290 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.180 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.100 CPTIME HAMILT= 0.070, DIAG= 0.290 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE= 144 WEIGHT=24.00 EIGENVALUES ARE: -3.0205425 -3.0205425 -1.4859996 -1.4859996 -0.7297078 -0.7297078 -0.6063358 -0.6063358 -0.5444520 -0.5444520 -0.4725744 -0.4725744 0.3361688 0.3361688 0.3431540 0.3431540 0.3772146 0.3772146 0.4306320 0.4306320 0.4639165 0.4639165 0.4847598 0.4847598 0.5459686 0.5459686 0.5765665 0.5765665 0.5961122 0.5961122 0.6612525 0.6612525 0.6705071 0.6705071 0.6989235 0.6989235 0.7159833 0.7159833 1.0850347 1.0850347 1.0961177 1.0961177 1.1572178 1.1572178 1.4594621 1.4594621 1.5020533 1.5020533 1.5401601 1.5401601 1.6335573 1.6335573 1.8126648 1.8126648 1.9008812 1.9008812 2.3338068 2.3338068 2.3547472 2.3547472 2.4724995 2.4724995 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 5.750 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.190 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.110 CPTIME HAMILT= 0.070, DIAG= 0.310 CPTIME Hsoset= 0.060, Horb= 0.000 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0198176 -3.0198176 -1.4889864 -1.4889864 -0.7504500 -0.7504500 -0.6199776 -0.6199776 -0.5525776 -0.5525776 -0.4308227 -0.4308227 0.3522184 0.3522184 0.3602799 0.3602799 0.4014423 0.4014423 0.4273846 0.4273846 0.4670399 0.4670399 0.4857849 0.4857849 0.5493070 0.5493070 0.5664352 0.5664352 0.5936503 0.5936503 0.6461936 0.6461936 0.6716938 0.6716938 0.6878468 0.6878468 0.7122847 0.7122847 1.0919090 1.0919090 1.1108444 1.1108444 1.2064307 1.2064307 1.4312515 1.4312515 1.4807838 1.4807838 1.5199739 1.5199739 1.5830183 1.5830183 1.8819364 1.8819364 1.9832940 1.9832940 2.2755777 2.2755777 2.3034151 2.3034151 2.3945363 2.3945363 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 6.240 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.200 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.100 CPTIME HAMILT= 0.080, DIAG= 0.300 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0192214 -3.0192214 -1.4914329 -1.4914329 -0.7641260 -0.7641260 -0.6319452 -0.6319452 -0.5579405 -0.5579405 -0.3986173 -0.3986173 0.3657920 0.3657920 0.3759572 0.3759572 0.4090782 0.4090782 0.4318850 0.4318850 0.4680087 0.4680087 0.4919959 0.4919959 0.5339729 0.5339729 0.5703344 0.5703344 0.5885833 0.5885833 0.6254686 0.6254686 0.6761825 0.6761825 0.6919728 0.6919728 0.7177349 0.7177349 1.0924944 1.0924944 1.1160154 1.1160154 1.2447205 1.2447205 1.3914654 1.3914654 1.4679387 1.4679387 1.5064083 1.5064083 1.5714481 1.5714481 1.9632122 1.9632122 2.0744157 2.0744157 2.2434764 2.2434764 2.2582394 2.2582394 2.2989556 2.2989556 2.4307112 2.4307112 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 6.730 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.170 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.100 CPTIME HAMILT= 0.070, DIAG= 0.290 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0189143 -3.0189143 -1.4926897 -1.4926897 -0.7702829 -0.7702829 -0.6385633 -0.6385633 -0.5599650 -0.5599650 -0.3825004 -0.3825004 0.3729293 0.3729293 0.3858004 0.3858004 0.4114600 0.4114600 0.4334747 0.4334747 0.4686872 0.4686872 0.5004142 0.5004142 0.5156997 0.5156997 0.5745102 0.5745102 0.5851328 0.5851328 0.6145944 0.6145944 0.6803100 0.6803100 0.6956843 0.6956843 0.7237770 0.7237770 1.0910344 1.0910344 1.1170446 1.1170446 1.2844552 1.2844552 1.3379477 1.3379477 1.4590695 1.4590695 1.4964785 1.4964785 1.5937028 1.5937028 2.0203290 2.0203290 2.1213064 2.1213064 2.2080957 2.2080957 2.2809298 2.2809298 2.3024498 2.3024498 2.3325708 2.3325708 2.4385198 2.4385198 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 7.200 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.190 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.110 CPTIME HAMILT= 0.070, DIAG= 0.320 CPTIME Hsoset= 0.060, Horb= 0.000 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0189792 -3.0189792 -1.4924242 -1.4924242 -0.7688719 -0.7688719 -0.6381257 -0.6381257 -0.5584959 -0.5584959 -0.3861203 -0.3861203 0.3715715 0.3715715 0.3833132 0.3833132 0.4136103 0.4136103 0.4330668 0.4330668 0.4652766 0.4652766 0.4982364 0.4982364 0.5209373 0.5209373 0.5733557 0.5733557 0.5862699 0.5862699 0.6167695 0.6167695 0.6795869 0.6795869 0.6946962 0.6946962 0.7220052 0.7220052 1.0890574 1.0890574 1.1189040 1.1189040 1.2713401 1.2713401 1.3558497 1.3558497 1.4616367 1.4616367 1.4983129 1.4983129 1.5871326 1.5871326 2.0022306 2.0022306 2.1167509 2.1167509 2.2130321 2.2130321 2.2693318 2.2693318 2.3089621 2.3089621 2.3730195 2.3730195 2.4311036 2.4311036 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 7.690 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.200 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.100 CPTIME HAMILT= 0.070, DIAG= 0.310 CPTIME Hsoset= 0.060, Horb= 0.000 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE= 150 WEIGHT=24.00 EIGENVALUES ARE: -3.0193985 -3.0193985 -1.4907060 -1.4907060 -0.7599315 -0.7599315 -0.6308709 -0.6308709 -0.5536676 -0.5536676 -0.4086973 -0.4086973 0.3623724 0.3623724 0.3698434 0.3698434 0.4112099 0.4112099 0.4335887 0.4335887 0.4600629 0.4600629 0.4909670 0.4909670 0.5403167 0.5403167 0.5676920 0.5676920 0.5910306 0.5910306 0.6316457 0.6316457 0.6749430 0.6749430 0.6898798 0.6898798 0.7144542 0.7144542 1.0880355 1.0880355 1.1190675 1.1190675 1.2328947 1.2328947 1.4075488 1.4075488 1.4761079 1.4761079 1.5114140 1.5114140 1.5661458 1.5661458 1.9261611 1.9261611 2.0573926 2.0573926 2.2327136 2.2327136 2.2924335 2.2924335 2.3377756 2.3377756 2.4608518 2.4608518 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 8.180 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.180 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.110 CPTIME HAMILT= 0.070, DIAG= 0.300 CPTIME Hsoset= 0.060, Horb= 0.000 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0200593 -3.0200593 -1.4879930 -1.4879930 -0.7436437 -0.7436437 -0.6187180 -0.6187180 -0.5460350 -0.5460350 -0.4453738 -0.4453738 0.3480961 0.3480961 0.3521140 0.3521140 0.3959053 0.3959053 0.4357713 0.4357713 0.4574454 0.4574454 0.4862877 0.4862877 0.5499800 0.5499800 0.5672380 0.5672380 0.5956312 0.5956312 0.6537857 0.6537857 0.6705971 0.6705971 0.6872296 0.6872296 0.7120077 0.7120077 1.0864473 1.0864473 1.1111089 1.1111089 1.1915115 1.1915115 1.4390419 1.4390419 1.4880727 1.4880727 1.5302256 1.5302256 1.5967008 1.5967008 1.8456875 1.8456875 1.9660417 1.9660417 2.2703193 2.2703193 2.3568783 2.3568783 2.4426790 2.4426790 2.4920836 2.4920836 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 8.640 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.170 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.100 CPTIME HAMILT= 0.060, DIAG= 0.280 CPTIME Hsoset= 0.060, Horb= 0.000 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE= 142 WEIGHT=24.00 EIGENVALUES ARE: -3.0207839 -3.0207839 -1.4850039 -1.4850039 -0.7208081 -0.7208081 -0.6052069 -0.6052069 -0.5373628 -0.5373628 -0.4888580 -0.4888580 0.3320715 0.3320715 0.3350748 0.3350748 0.3670945 0.3670945 0.4411446 0.4411446 0.4566526 0.4566526 0.4850383 0.4850383 0.5436784 0.5436784 0.5792288 0.5792288 0.5968245 0.5968245 0.6602451 0.6602451 0.6805192 0.6805192 0.6974744 0.6974744 0.7207316 0.7207316 1.0782571 1.0782571 1.0929627 1.0929627 1.1380337 1.1380337 1.4721182 1.4721182 1.5076944 1.5076944 1.5544581 1.5544581 1.6485005 1.6485005 1.7884859 1.7884859 1.8878630 1.8878630 2.3172950 2.3172950 2.4251898 2.4251898 2.4488122 2.4488122 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 9.090 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.090 CPTIME HAMILT= 0.070, DIAG= 0.230 CPTIME Hsoset= 0.060, Horb= 0.000 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE= 142 WEIGHT=12.00 EIGENVALUES ARE: -3.0213781 -3.0213781 -1.4825392 -1.4825392 -0.6942466 -0.6942466 -0.5938117 -0.5938117 -0.5396187 -0.5396187 -0.5216162 -0.5216162 0.3185777 0.3185777 0.3216665 0.3216665 0.3382585 0.3382585 0.4471805 0.4471805 0.4553384 0.4553384 0.4861278 0.4861278 0.5382790 0.5382790 0.5884037 0.5884037 0.5957770 0.5957770 0.6555064 0.6555064 0.7028862 0.7028862 0.7150691 0.7150691 0.7319734 0.7319734 1.0637552 1.0637552 1.0706962 1.0706962 1.0860843 1.0860843 1.5138306 1.5138306 1.5352496 1.5352496 1.5783088 1.5783088 1.6676524 1.6676524 1.7743477 1.7743477 1.8383399 1.8383399 2.2749997 2.2749997 2.4528940 2.4528940 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 9.480 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.180 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.060, DIAG= 0.250 CPTIME Hsoset= 0.060, Horb= 0.000 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE= 140 WEIGHT= 6.00 EIGENVALUES ARE: -3.0209135 -3.0209135 -1.4844561 -1.4844561 -0.7172376 -0.7172376 -0.5979161 -0.5979161 -0.5354340 -0.5354340 -0.5016263 -0.5016263 0.3278288 0.3278288 0.3406517 0.3406517 0.3578431 0.3578431 0.4203515 0.4203515 0.4667461 0.4667461 0.4883919 0.4883919 0.5422759 0.5422759 0.5896953 0.5896953 0.5916782 0.5916782 0.6604336 0.6604336 0.6688618 0.6688618 0.7238770 0.7238770 0.7241991 0.7241991 1.0734637 1.0734637 1.0817121 1.0817121 1.1300273 1.1300273 1.4963156 1.4963156 1.5013566 1.5013566 1.5480717 1.5480717 1.6765308 1.6765308 1.7883994 1.7883994 1.8401325 1.8401325 2.3505335 2.3505335 2.3507500 2.3507500 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 9.830 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.030, DIAG= 0.190 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE= 142 WEIGHT=24.00 EIGENVALUES ARE: -3.0203665 -3.0203665 -1.4867043 -1.4867043 -0.7363893 -0.7363893 -0.6094778 -0.6094778 -0.5380025 -0.5380025 -0.4704885 -0.4704885 0.3400407 0.3400407 0.3558841 0.3558841 0.3831668 0.3831668 0.4011968 0.4011968 0.4725968 0.4725968 0.4904272 0.4904272 0.5481949 0.5481949 0.5815610 0.5815610 0.5943092 0.5943092 0.6554709 0.6554709 0.6675338 0.6675338 0.7080887 0.7080887 0.7160365 0.7160365 1.0785808 1.0785808 1.1006729 1.1006729 1.1760926 1.1760926 1.4573889 1.4573889 1.4802666 1.4802666 1.5240177 1.5240177 1.6771706 1.6771706 1.8066466 1.8066466 1.8722377 1.8722377 2.2779240 2.2779240 2.3507619 2.3507619 2.4929766 2.4929766 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 10.140 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.050, DIAG= 0.180 CPTIME Hsoset= 0.050, Horb= 0.000 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0197067 -3.0197067 -1.4894010 -1.4894010 -0.7532707 -0.7532707 -0.6303848 -0.6303848 -0.5341057 -0.5341057 -0.4373642 -0.4373642 0.3535397 0.3535397 0.3723138 0.3723138 0.3844594 0.3844594 0.4135161 0.4135161 0.4766985 0.4766985 0.4938558 0.4938558 0.5549442 0.5549442 0.5709935 0.5709935 0.5956441 0.5956441 0.6482846 0.6482846 0.6723130 0.6723130 0.6884925 0.6884925 0.7090652 0.7090652 1.0799143 1.0799143 1.1177738 1.1177738 1.2271049 1.2271049 1.4166843 1.4166843 1.4652568 1.4652568 1.5078376 1.5078376 1.6495205 1.6495205 1.8542255 1.8542255 1.9378089 1.9378089 2.2210779 2.2210779 2.2867222 2.2867222 2.3889593 2.3889593 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 10.440 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.040, DIAG= 0.200 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0191108 -3.0191108 -1.4918202 -1.4918202 -0.7648430 -0.7648430 -0.6508262 -0.6508262 -0.5293605 -0.5293605 -0.4089525 -0.4089525 0.3601717 0.3601717 0.3816087 0.3816087 0.3905104 0.3905104 0.4316261 0.4316261 0.4767773 0.4767773 0.5006149 0.5006149 0.5471798 0.5471798 0.5725301 0.5725301 0.5935716 0.5935716 0.6359644 0.6359644 0.6645152 0.6645152 0.6889953 0.6889953 0.7131132 0.7131132 1.0783162 1.0783162 1.1267807 1.1267807 1.2653765 1.2653765 1.3821646 1.3821646 1.4609242 1.4609242 1.5060468 1.5060468 1.6172511 1.6172511 1.9228004 1.9228004 2.0235611 2.0235611 2.1937949 2.1937949 2.2200447 2.2200447 2.2883669 2.2883669 2.4607988 2.4607988 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 10.750 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.140 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.030, DIAG= 0.210 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0187389 -3.0187389 -1.4933204 -1.4933204 -0.7703873 -0.7703873 -0.6649310 -0.6649310 -0.5249091 -0.5249091 -0.3920875 -0.3920875 0.3626676 0.3626676 0.3903359 0.3903359 0.4010745 0.4010745 0.4364274 0.4364274 0.4736856 0.4736856 0.5089161 0.5089161 0.5315822 0.5315822 0.5787648 0.5787648 0.5906735 0.5906735 0.6205109 0.6205109 0.6699685 0.6699685 0.6856588 0.6856588 0.7228923 0.7228923 1.0766808 1.0766808 1.1303728 1.1303728 1.2871505 1.2871505 1.3583684 1.3583684 1.4605349 1.4605349 1.4996069 1.4996069 1.6149824 1.6149824 1.9850317 1.9850317 2.0827781 2.0827781 2.1897620 2.1897620 2.2137233 2.2137233 2.2227487 2.2227487 2.3604251 2.3604251 2.4981820 2.4981820 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 11.080 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.040, DIAG= 0.200 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0186911 -3.0186911 -1.4935097 -1.4935097 -0.7701345 -0.7701345 -0.6698583 -0.6698583 -0.5205325 -0.5205325 -0.3915459 -0.3915459 0.3671769 0.3671769 0.3951905 0.3951905 0.4027872 0.4027872 0.4331511 0.4331511 0.4680799 0.4680799 0.5107263 0.5107263 0.5278236 0.5278236 0.5788020 0.5788020 0.5921408 0.5921408 0.6179963 0.6179963 0.6759471 0.6759471 0.6797783 0.6797783 0.7240023 0.7240023 1.0729834 1.0729834 1.1330914 1.1330914 1.2899382 1.2899382 1.3585897 1.3585897 1.4657574 1.4657574 1.4951945 1.4951945 1.6152349 1.6152349 1.9714279 1.9714279 2.1112061 2.1112061 2.1724177 2.1724177 2.2304935 2.2304935 2.2796003 2.2796003 2.3530332 2.3530332 2.3797494 2.3797494 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 11.390 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.030, DIAG= 0.190 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0189807 -3.0189807 -1.4923425 -1.4923425 -0.7644588 -0.7644588 -0.6646052 -0.6646052 -0.5163898 -0.5163898 -0.4078187 -0.4078187 0.3672963 0.3672963 0.3904577 0.3904577 0.3995340 0.3995340 0.4300633 0.4300633 0.4604359 0.4604359 0.5040446 0.5040446 0.5403247 0.5403247 0.5723623 0.5723623 0.5964473 0.5964473 0.6293424 0.6293424 0.6688267 0.6688267 0.6840880 0.6840880 0.7142702 0.7142702 1.0697551 1.0697551 1.1335312 1.1335312 1.2735072 1.2735072 1.3773438 1.3773438 1.4779943 1.4779943 1.5059793 1.5059793 1.6046054 1.6046054 1.8963851 1.8963851 2.1151305 2.1151305 2.1721088 2.1721088 2.2594942 2.2594942 2.3154124 2.3154124 2.3584875 2.3584875 2.4580608 2.4580608 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 11.700 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.050, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0195292 -3.0195292 -1.4901251 -1.4901251 -0.7537150 -0.7537150 -0.6500456 -0.6500456 -0.5141335 -0.5141335 -0.4365509 -0.4365509 0.3587441 0.3587441 0.3708662 0.3708662 0.4070051 0.4070051 0.4218684 0.4218684 0.4554856 0.4554856 0.4973317 0.4973317 0.5543763 0.5543763 0.5631827 0.5631827 0.5992458 0.5992458 0.6470735 0.6470735 0.6668744 0.6668744 0.6852310 0.6852310 0.7053687 0.7053687 1.0730331 1.0730331 1.1269316 1.1269316 1.2378997 1.2378997 1.4041745 1.4041745 1.4841842 1.4841842 1.5170008 1.5170008 1.6249719 1.6249719 1.8232599 1.8232599 2.0369817 2.0369817 2.1950038 2.1950038 2.3231003 2.3231003 2.3793612 2.3793612 2.4307149 2.4307149 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.010 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE= 144 WEIGHT=12.00 EIGENVALUES ARE: -3.0201892 -3.0201892 -1.4874412 -1.4874412 -0.7385312 -0.7385312 -0.6287960 -0.6287960 -0.5188292 -0.5188292 -0.4680433 -0.4680433 0.3457988 0.3457988 0.3506411 0.3506411 0.3925136 0.3925136 0.4274328 0.4274328 0.4555108 0.4555108 0.4907863 0.4907863 0.5508375 0.5508375 0.5695669 0.5695669 0.5986873 0.5986873 0.6601662 0.6601662 0.6701345 0.6701345 0.6845128 0.6845128 0.7127795 0.7127795 1.0788954 1.0788954 1.1119451 1.1119451 1.1865578 1.1865578 1.4408020 1.4408020 1.4843499 1.4843499 1.5358514 1.5358514 1.6510160 1.6510160 1.7873540 1.7873540 1.9482591 1.9482591 2.2481493 2.2481493 2.4103406 2.4103406 2.4418389 2.4418389 2.4899748 2.4899748 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.310 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.180 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE= 142 WEIGHT= 6.00 EIGENVALUES ARE: -3.0199490 -3.0199490 -1.4884005 -1.4884005 -0.7499778 -0.7499778 -0.6083688 -0.6083688 -0.5504498 -0.5504498 -0.4468867 -0.4468867 0.3496454 0.3496454 0.3713752 0.3713752 0.3734693 0.3734693 0.4010670 0.4010670 0.4799106 0.4799106 0.4949302 0.4949302 0.5536877 0.5536877 0.5844709 0.5844709 0.5903205 0.5903205 0.6464526 0.6464526 0.6751061 0.6751061 0.7016235 0.7016235 0.7136884 0.7136884 1.0662933 1.0662933 1.1185641 1.1185641 1.2196324 1.2196324 1.4323461 1.4323461 1.4554066 1.4554066 1.5016391 1.5016391 1.7104280 1.7104280 1.8185852 1.8185852 1.8659093 1.8659093 2.2083189 2.2083189 2.2907000 2.2907000 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.600 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0194015 -3.0194015 -1.4906189 -1.4906189 -0.7631017 -0.7631017 -0.6248271 -0.6248271 -0.5464694 -0.5464694 -0.4215905 -0.4215905 0.3418646 0.3418646 0.3683387 0.3683387 0.3917573 0.3917573 0.4234626 0.4234626 0.4852959 0.4852959 0.4999276 0.4999276 0.5609137 0.5609137 0.5763165 0.5763165 0.5931298 0.5931298 0.6422320 0.6422320 0.6792862 0.6792862 0.6909453 0.6909453 0.7061491 0.7061491 1.0572432 1.0572432 1.1372612 1.1372612 1.2726634 1.2726634 1.3882651 1.3882651 1.4438340 1.4438340 1.4863698 1.4863698 1.7184594 1.7184594 1.8429054 1.8429054 1.8991807 1.8991807 2.1496966 2.1496966 2.2067908 2.2067908 2.4581321 2.4581321 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.900 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.050, DIAG= 0.190 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0188707 -3.0188707 -1.4927480 -1.4927480 -0.7717369 -0.7717369 -0.6511187 -0.6511187 -0.5298418 -0.5298418 -0.4019372 -0.4019372 0.3281361 0.3281361 0.3812818 0.3812818 0.4083175 0.4083175 0.4415074 0.4415074 0.4867639 0.4867639 0.5068584 0.5068584 0.5566516 0.5566516 0.5756025 0.5756025 0.5954290 0.5954290 0.6408238 0.6408238 0.6575529 0.6575529 0.6871041 0.6871041 0.7158959 0.7158959 1.0542583 1.0542583 1.1488900 1.1488900 1.3047307 1.3047307 1.3521328 1.3521328 1.4456430 1.4456430 1.4948274 1.4948274 1.6953664 1.6953664 1.8863158 1.8863158 1.9587227 1.9587227 2.1169308 2.1169308 2.1419705 2.1419705 2.3487653 2.3487653 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 13.210 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.040, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0184988 -3.0184988 -1.4942202 -1.4942202 -0.7747749 -0.7747749 -0.6739438 -0.6739438 -0.5123625 -0.5123625 -0.3917852 -0.3917852 0.3269955 0.3269955 0.3907089 0.3907089 0.4201224 0.4201224 0.4496014 0.4496014 0.4823308 0.4823308 0.5137582 0.5137582 0.5427717 0.5427717 0.5828190 0.5828190 0.5961705 0.5961705 0.6298029 0.6298029 0.6508000 0.6508000 0.6780637 0.6780637 0.7319523 0.7319523 1.0563088 1.0563088 1.1530347 1.1530347 1.2976245 1.2976245 1.3443440 1.3443440 1.4486446 1.4486446 1.5284325 1.5284325 1.6679970 1.6679970 1.9223271 1.9223271 2.0098714 2.0098714 2.1204812 2.1204812 2.1331002 2.1331002 2.2587007 2.2587007 2.4157107 2.4157107 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 13.520 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.040, DIAG= 0.200 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0183861 -3.0183861 -1.4946565 -1.4946565 -0.7729181 -0.7729181 -0.6874136 -0.6874136 -0.4980565 -0.4980565 -0.3937279 -0.3937279 0.3378903 0.3378903 0.3928556 0.3928556 0.4250001 0.4250001 0.4467394 0.4467394 0.4729059 0.4729059 0.5160083 0.5160083 0.5346203 0.5346203 0.5856798 0.5856798 0.5992021 0.5992021 0.6224507 0.6224507 0.6568210 0.6568210 0.6684650 0.6684650 0.7370614 0.7370614 1.0572684 1.0572684 1.1535580 1.1535580 1.2909290 1.2909290 1.3461688 1.3461688 1.4540688 1.4540688 1.5508576 1.5508576 1.6520970 1.6520970 1.8980784 1.8980784 2.0726830 2.0726830 2.1503969 2.1503969 2.1633353 2.1633353 2.2201190 2.2201190 2.3664400 2.3664400 2.4501431 2.4501431 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 13.810 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.150 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.010, DIAG= 0.230 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0185631 -3.0185631 -1.4939551 -1.4939551 -0.7681437 -0.7681437 -0.6880261 -0.6880261 -0.4896201 -0.4896201 -0.4070919 -0.4070919 0.3553934 0.3553934 0.3885330 0.3885330 0.4164973 0.4164973 0.4405141 0.4405141 0.4629614 0.4629614 0.5118597 0.5118597 0.5384108 0.5384108 0.5799891 0.5799891 0.6038763 0.6038763 0.6292928 0.6292928 0.6582957 0.6582957 0.6676547 0.6676547 0.7276862 0.7276862 1.0556972 1.0556972 1.1507482 1.1507482 1.2950328 1.2950328 1.3503590 1.3503590 1.4660545 1.4660545 1.5440847 1.5440847 1.6492936 1.6492936 1.8440940 1.8440940 2.1379364 2.1379364 2.1459644 2.1459644 2.1974951 2.1974951 2.2671484 2.2671484 2.3419958 2.3419958 2.4131720 2.4131720 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 14.150 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.130 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.040, DIAG= 0.200 CPTIME Hsoset= 0.030, Horb= 0.000 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE= 146 WEIGHT=12.00 EIGENVALUES ARE: -3.0189814 -3.0189814 -1.4923018 -1.4923018 -0.7618489 -0.7618489 -0.6747738 -0.6747738 -0.4928262 -0.4928262 -0.4246966 -0.4246966 0.3654174 0.3654174 0.3911614 0.3911614 0.3947342 0.3947342 0.4335362 0.4335362 0.4564923 0.4564923 0.5054438 0.5054438 0.5477051 0.5477051 0.5706676 0.5706676 0.6034696 0.6034696 0.6401229 0.6401229 0.6588679 0.6588679 0.6791380 0.6791380 0.7106709 0.7106709 1.0598598 1.0598598 1.1417233 1.1417233 1.2810156 1.2810156 1.3690373 1.3690373 1.4818129 1.4818129 1.5185626 1.5185626 1.6508943 1.6508943 1.8086260 1.8086260 2.1207763 2.1207763 2.1543628 2.1543628 2.2553161 2.2553161 2.3263139 2.3263139 2.3444450 2.3444450 2.4864509 2.4864509 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 14.470 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE= 146 WEIGHT= 6.00 EIGENVALUES ARE: -3.0189837 -3.0189837 -1.4923000 -1.4923000 -0.7741538 -0.7741538 -0.6186411 -0.6186411 -0.5645007 -0.5645007 -0.3982757 -0.3982757 0.3125570 0.3125570 0.3798538 0.3798538 0.4103049 0.4103049 0.4393761 0.4393761 0.4921584 0.4921584 0.5065100 0.5065100 0.5678905 0.5678905 0.5773252 0.5773252 0.5884257 0.5884257 0.6379932 0.6379932 0.6743894 0.6743894 0.6898558 0.6898558 0.7136264 0.7136264 1.0355644 1.0355644 1.1583436 1.1583436 1.3386263 1.3386263 1.3488244 1.3488244 1.4247870 1.4247870 1.4665355 1.4665355 1.7650852 1.7650852 1.8511552 1.8511552 1.8868261 1.8868261 2.0861653 2.0861653 2.1052287 2.1052287 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 14.770 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.050, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0185653 -3.0185653 -1.4939695 -1.4939695 -0.7815329 -0.7815329 -0.6371446 -0.6371446 -0.5541930 -0.5541930 -0.3811257 -0.3811257 0.2937357 0.2937357 0.3918978 0.3918978 0.4256362 0.4256362 0.4550319 0.4550319 0.4960019 0.4960019 0.5147060 0.5147060 0.5633943 0.5633943 0.5771779 0.5771779 0.5899381 0.5899381 0.6338453 0.6338453 0.6602211 0.6602211 0.6823668 0.6823668 0.7312005 0.7312005 1.0259449 1.0259449 1.1719361 1.1719361 1.3092453 1.3092453 1.3740371 1.3740371 1.4330841 1.4330841 1.4758843 1.4758843 1.7678877 1.7678877 1.8622822 1.8622822 1.9123886 1.9123886 2.0335007 2.0335007 2.0499919 2.0499919 2.4560827 2.4560827 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 15.080 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.200 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0182585 -3.0182585 -1.4951660 -1.4951660 -0.7832813 -0.7832813 -0.6646674 -0.6646674 -0.5291222 -0.5291222 -0.3751987 -0.3751987 0.2903808 0.2903808 0.3995063 0.3995063 0.4351692 0.4351692 0.4654071 0.4654071 0.4943001 0.4943001 0.5215968 0.5215968 0.5477627 0.5477627 0.5825978 0.5825978 0.5947051 0.5947051 0.6275670 0.6275670 0.6485813 0.6485813 0.6712614 0.6712614 0.7486614 0.7486614 1.0306112 1.0306112 1.1751875 1.1751875 1.2822402 1.2822402 1.3610908 1.3610908 1.4362022 1.4362022 1.5514490 1.5514490 1.7411231 1.7411231 1.8411217 1.8411217 1.9504800 1.9504800 2.0418263 2.0418263 2.0557583 2.0557583 2.3500026 2.3500026 2.4834118 2.4834118 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 15.390 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.180 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE= 144 WEIGHT=24.00 EIGENVALUES ARE: -3.0181458 -3.0181458 -1.4955844 -1.4955844 -0.7796587 -0.7796587 -0.6862586 -0.6862586 -0.5040902 -0.5040902 -0.3814711 -0.3814711 0.3028468 0.3028468 0.4002471 0.4002471 0.4386316 0.4386316 0.4671088 0.4671088 0.4819078 0.4819078 0.5221796 0.5221796 0.5366437 0.5366437 0.5895534 0.5895534 0.6000886 0.6000886 0.6232100 0.6232100 0.6442477 0.6442477 0.6619718 0.6619718 0.7545629 0.7545629 1.0408181 1.0408181 1.1721414 1.1721414 1.2766480 1.2766480 1.3449901 1.3449901 1.4387739 1.4387739 1.6188191 1.6188191 1.7031600 1.7031600 1.8028767 1.8028767 2.0193689 2.0193689 2.0693701 2.0693701 2.1072466 2.1072466 2.2636468 2.2636468 2.4108132 2.4108132 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 15.670 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.030, DIAG= 0.180 CPTIME Hsoset= 0.030, Horb= 0.000 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE= 146 WEIGHT=12.00 EIGENVALUES ARE: -3.0182573 -3.0182573 -1.4951366 -1.4951366 -0.7733270 -0.7733270 -0.6955291 -0.6955291 -0.4870078 -0.4870078 -0.3960834 -0.3960834 0.3272641 0.3272641 0.3945534 0.3945534 0.4349919 0.4349919 0.4559975 0.4559975 0.4676335 0.4676335 0.5180652 0.5180652 0.5349655 0.5349655 0.5875962 0.5875962 0.6062606 0.6062606 0.6272575 0.6272575 0.6469764 0.6469764 0.6582500 0.6582500 0.7454979 0.7454979 1.0480935 1.0480935 1.1645366 1.1645366 1.2896716 1.2896716 1.3369095 1.3369095 1.4489433 1.4489433 1.6072943 1.6072943 1.6822949 1.6822949 1.7992293 1.7992293 2.1037716 2.1037716 2.1156556 2.1156556 2.1382655 2.1382655 2.2270596 2.2270596 2.3842475 2.3842475 2.4375108 2.4375108 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 15.960 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.040 CPTIME HAMILT= 0.040, DIAG= 0.150 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE= 148 WEIGHT= 6.00 EIGENVALUES ARE: -3.0182769 -3.0182769 -1.4951278 -1.4951278 -0.7888710 -0.7888710 -0.6257853 -0.6257853 -0.5742565 -0.5742565 -0.3636279 -0.3636279 0.2709526 0.2709526 0.4022083 0.4022083 0.4373926 0.4373926 0.4697707 0.4697707 0.5023786 0.5023786 0.5259781 0.5259781 0.5642027 0.5642027 0.5784016 0.5784016 0.5797779 0.5797779 0.6261279 0.6261279 0.6578999 0.6578999 0.6790509 0.6790509 0.7506742 0.7506742 1.0059130 1.0059130 1.1860325 1.1860325 1.2780752 1.2780752 1.4076558 1.4076558 1.4469527 1.4469527 1.4843448 1.4843448 1.7801854 1.7801854 1.8759886 1.8759886 1.8999955 1.8999955 1.9395830 1.9395830 2.0019182 2.0019182 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 16.180 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.050 CPTIME HAMILT= 0.030, DIAG= 0.170 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0180824 -3.0180824 -1.4958866 -1.4958866 -0.7909009 -0.7909009 -0.6439453 -0.6439453 -0.5586756 -0.5586756 -0.3577550 -0.3577550 0.2647018 0.2647018 0.4077018 0.4077018 0.4430263 0.4430263 0.4794998 0.4794998 0.5051713 0.5051713 0.5357524 0.5357524 0.5508927 0.5508927 0.5730504 0.5730504 0.5865528 0.5865528 0.6203470 0.6203470 0.6541672 0.6541672 0.6714833 0.6714833 0.7649554 0.7649554 1.0053185 1.0053185 1.1874301 1.1874301 1.2609776 1.2609776 1.3934114 1.3934114 1.4350227 1.4350227 1.5829673 1.5829673 1.7392540 1.7392540 1.8286943 1.8286943 1.9104975 1.9104975 1.9732033 1.9732033 1.9903034 1.9903034 2.4667044 2.4667044 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 16.460 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.160 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE= 144 WEIGHT=12.00 EIGENVALUES ARE: -3.0180344 -3.0180344 -1.4960442 -1.4960442 -0.7871672 -0.7871672 -0.6693737 -0.6693737 -0.5292189 -0.5292189 -0.3651277 -0.3651277 0.2762378 0.2762378 0.4067536 0.4067536 0.4434599 0.4434599 0.4790730 0.4790730 0.4982519 0.4982519 0.5307839 0.5307839 0.5397507 0.5397507 0.5816959 0.5816959 0.5944006 0.5944006 0.6189916 0.6189916 0.6485253 0.6485253 0.6634204 0.6634204 0.7663147 0.7663147 1.0212412 1.0212412 1.1828068 1.1828068 1.2603510 1.2603510 1.3681312 1.3681312 1.4315467 1.4315467 1.6693460 1.6693460 1.7017789 1.7017789 1.7675219 1.7675219 1.9581892 1.9581892 2.0110379 2.0110379 2.0440487 2.0440487 2.3562845 2.3562845 2.4781174 2.4781174 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 16.730 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.170 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE= 150 WEIGHT= 3.00 EIGENVALUES ARE: -3.0180180 -3.0180180 -1.4961575 -1.4961575 -0.7938066 -0.7938066 -0.6283935 -0.6283935 -0.5777259 -0.5777259 -0.3508693 -0.3508693 0.2555024 0.2555024 0.4108595 0.4108595 0.4453874 0.4453874 0.4850833 0.4850833 0.5097193 0.5097193 0.5498562 0.5498562 0.5533387 0.5533387 0.5599011 0.5599011 0.5809244 0.5809244 0.6178991 0.6178991 0.6557160 0.6557160 0.6735646 0.6735646 0.7718375 0.7718375 0.9942123 0.9942123 1.1893242 1.1893242 1.2549224 1.2549224 1.4025361 1.4025361 1.4409883 1.4409883 1.6238480 1.6238480 1.6791648 1.6791648 1.8858815 1.8858815 1.8999245 1.8999245 1.9043899 1.9043899 1.9713670 1.9713670 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 17.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.040 CPTIME HAMILT= 0.040, DIAG= 0.150 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE= 142 WEIGHT=24.00 EIGENVALUES ARE: -3.0207195 -3.0207195 -1.4852618 -1.4852618 -0.7235093 -0.7235093 -0.6075439 -0.6075439 -0.5300627 -0.5300627 -0.4916894 -0.4916894 0.3323646 0.3323646 0.3413978 0.3413978 0.3689530 0.3689530 0.4250458 0.4250458 0.4642682 0.4642682 0.4874980 0.4874980 0.5443441 0.5443441 0.5812999 0.5812999 0.5961404 0.5961404 0.6612342 0.6612342 0.6702599 0.6702599 0.7067768 0.7067768 0.7213786 0.7213786 1.0791273 1.0791273 1.0910642 1.0910642 1.1443550 1.1443550 1.4744371 1.4744371 1.4986132 1.4986132 1.5461221 1.5461221 1.6670415 1.6670415 1.7855123 1.7855123 1.8744399 1.8744399 2.3143165 2.3143165 2.3902288 2.3902288 2.4970177 2.4970177 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 17.260 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.180 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE= 144 WEIGHT=48.00 EIGENVALUES ARE: -3.0200599 -3.0200599 -1.4879687 -1.4879687 -0.7431562 -0.7431562 -0.6266347 -0.6266347 -0.5282374 -0.5282374 -0.4564549 -0.4564549 0.3469528 0.3469528 0.3580446 0.3580446 0.3953427 0.3953427 0.4134819 0.4134819 0.4661986 0.4661986 0.4909298 0.4909298 0.5517536 0.5517536 0.5704508 0.5704508 0.5973404 0.5973404 0.6552049 0.6552049 0.6701204 0.6701204 0.6892030 0.6892030 0.7112246 0.7112246 1.0827953 1.0827953 1.1102541 1.1102541 1.1968524 1.1968524 1.4354304 1.4354304 1.4805710 1.4805710 1.5246613 1.5246613 1.6439196 1.6439196 1.8148211 1.8148211 1.9409196 1.9409196 2.2499241 2.2499241 2.3621631 2.3621631 2.4253468 2.4253468 2.4991457 2.4991457 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 17.540 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.050, DIAG= 0.170 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE= 146 WEIGHT=48.00 EIGENVALUES ARE: -3.0193995 -3.0193995 -1.4906621 -1.4906621 -0.7582753 -0.7582753 -0.6450091 -0.6450091 -0.5290851 -0.5290851 -0.4217140 -0.4217140 0.3605043 0.3605043 0.3760143 0.3760143 0.3973057 0.3973057 0.4243115 0.4243115 0.4670456 0.4670456 0.4965086 0.4965086 0.5497399 0.5497399 0.5673228 0.5673228 0.5955771 0.5955771 0.6407930 0.6407930 0.6686004 0.6686004 0.6869739 0.6869739 0.7096093 0.7096093 1.0808466 1.0808466 1.1220282 1.1220282 1.2433227 1.2433227 1.4016413 1.4016413 1.4745873 1.4745873 1.5111912 1.5111912 1.6051326 1.6051326 1.8794583 1.8794583 2.0284906 2.0284906 2.2062113 2.2062113 2.2900322 2.2900322 2.3329881 2.3329881 2.4717395 2.4717395 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 17.820 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.180 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE= 148 WEIGHT=48.00 EIGENVALUES ARE: -3.0189155 -3.0189155 -1.4926268 -1.4926268 -0.7675541 -0.7675541 -0.6578946 -0.6578946 -0.5304657 -0.5304657 -0.3967327 -0.3967327 0.3689201 0.3689201 0.3892168 0.3892168 0.3978983 0.3978983 0.4321480 0.4321480 0.4684111 0.4684111 0.5041035 0.5041035 0.5337026 0.5337026 0.5745378 0.5745378 0.5915160 0.5915160 0.6231160 0.6231160 0.6725948 0.6725948 0.6876121 0.6876121 0.7185153 0.7185153 1.0800602 1.0800602 1.1254621 1.1254621 1.2752418 1.2752418 1.3709403 1.3709403 1.4662785 1.4662785 1.5000710 1.5000710 1.5994238 1.5994238 1.9587290 1.9587290 2.0991734 2.0991734 2.1866249 2.1866249 2.2407539 2.2407539 2.2783411 2.2783411 2.3804827 2.3804827 2.4724700 2.4724700 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 18.100 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.030, DIAG= 0.190 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0187382 -3.0187382 -1.4933443 -1.4933443 -0.7706398 -0.7706398 -0.6624804 -0.6624804 -0.5310623 -0.5310623 -0.3876151 -0.3876151 0.3713350 0.3713350 0.3920075 0.3920075 0.4030067 0.4030067 0.4321043 0.4321043 0.4697854 0.4697854 0.5105486 0.5105486 0.5224378 0.5224378 0.5779404 0.5779404 0.5891700 0.5891700 0.6160391 0.6160391 0.6778556 0.6778556 0.6852524 0.6852524 0.7237127 0.7237127 1.0808762 1.0808762 1.1254365 1.1254365 1.2912768 1.2912768 1.3520748 1.3520748 1.4612790 1.4612790 1.4915681 1.4915681 1.6102711 1.6102711 2.0050241 2.0050241 2.1067582 2.1067582 2.1820320 2.1820320 2.2175661 2.2175661 2.3103491 2.3103491 2.3412232 2.3412232 2.3941133 2.3941133 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 18.380 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.030, DIAG= 0.180 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0198193 -3.0198193 -1.4889327 -1.4889327 -0.7513290 -0.7513290 -0.6252154 -0.6252154 -0.5340353 -0.5340353 -0.4449676 -0.4449676 0.3516004 0.3516004 0.3721248 0.3721248 0.3788636 0.3788636 0.4079645 0.4079645 0.4774085 0.4774085 0.4950160 0.4950160 0.5552190 0.5552190 0.5749001 0.5749001 0.5958241 0.5958241 0.6476486 0.6476486 0.6747473 0.6747473 0.6955585 0.6955585 0.7071551 0.7071551 1.0736559 1.0736559 1.1184679 1.1184679 1.2245967 1.2245967 1.4198896 1.4198896 1.4633300 1.4633300 1.5053729 1.5053729 1.6875770 1.6875770 1.8180504 1.8180504 1.9106955 1.9106955 2.2098190 2.2098190 2.2980618 2.2980618 2.4481532 2.4481532 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 18.650 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.170 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE= 146 WEIGHT=48.00 EIGENVALUES ARE: -3.0192239 -3.0192239 -1.4913365 -1.4913365 -0.7630828 -0.7630828 -0.6487203 -0.6487203 -0.5224288 -0.5224288 -0.4208055 -0.4208055 0.3525757 0.3525757 0.3733686 0.3733686 0.3918637 0.3918637 0.4297231 0.4297231 0.4789138 0.4789138 0.5013974 0.5013974 0.5577782 0.5577782 0.5693992 0.5693992 0.5978465 0.5978465 0.6438709 0.6438709 0.6651094 0.6651094 0.6902221 0.6902221 0.7051535 0.7051535 1.0688993 1.0688993 1.1320700 1.1320700 1.2714034 1.2714034 1.3791246 1.3791246 1.4596836 1.4596836 1.4990657 1.4990657 1.6741527 1.6741527 1.8497577 1.8497577 1.9772653 1.9772653 2.1620295 2.1620295 2.2328643 2.2328643 2.3531649 2.3531649 2.4955394 2.4955394 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 18.920 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.030, DIAG= 0.180 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE= 146 WEIGHT=48.00 EIGENVALUES ARE: -3.0187402 -3.0187402 -1.4932724 -1.4932724 -0.7698846 -0.7698846 -0.6695543 -0.6695543 -0.5118104 -0.5118104 -0.4022544 -0.4022544 0.3476020 0.3476020 0.3816665 0.3816665 0.4081963 0.4081963 0.4419827 0.4419827 0.4773215 0.4773215 0.5087227 0.5087227 0.5450555 0.5450555 0.5764860 0.5764860 0.5976696 0.5976696 0.6334165 0.6334165 0.6558047 0.6558047 0.6831070 0.6831070 0.7206441 0.7206441 1.0676414 1.0676414 1.1386055 1.1386055 1.2934593 1.2934593 1.3538382 1.3538382 1.4574937 1.4574937 1.5140168 1.5140168 1.6490243 1.6490243 1.9105925 1.9105925 2.0331862 2.0331862 2.1371946 2.1371946 2.2081213 2.2081213 2.2595975 2.2595975 2.4303267 2.4303267 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 19.210 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.170 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE= 146 WEIGHT=48.00 EIGENVALUES ARE: -3.0184980 -3.0184980 -1.4942331 -1.4942331 -0.7717942 -0.7717942 -0.6820064 -0.6820064 -0.5042397 -0.5042397 -0.3942275 -0.3942275 0.3504835 0.3504835 0.3851498 0.3851498 0.4190840 0.4190840 0.4425924 0.4425924 0.4737940 0.4737940 0.5141618 0.5141618 0.5341673 0.5341673 0.5816293 0.5816293 0.5971625 0.5971625 0.6215303 0.6215303 0.6612710 0.6612710 0.6753481 0.6753481 0.7309796 0.7309796 1.0684103 1.0684103 1.1408135 1.1408135 1.2925480 1.2925480 1.3494368 1.3494368 1.4573956 1.4573956 1.5256655 1.5256655 1.6396157 1.6396157 1.9534918 1.9534918 2.0508163 2.0508163 2.1438211 2.1438211 2.1878322 2.1878322 2.2604557 2.2604557 2.3603442 2.3603442 2.4469025 2.4469025 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 19.500 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.050, DIAG= 0.180 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE= 146 WEIGHT=48.00 EIGENVALUES ARE: -3.0185626 -3.0185626 -1.4939734 -1.4939734 -0.7697619 -0.7697619 -0.6831015 -0.6831015 -0.5000442 -0.5000442 -0.3996115 -0.3996115 0.3587506 0.3587506 0.3824772 0.3824772 0.4161963 0.4161963 0.4402806 0.4402806 0.4689179 0.4689179 0.5123450 0.5123450 0.5358354 0.5358354 0.5796853 0.5796853 0.5995159 0.5995159 0.6240635 0.6240635 0.6619475 0.6619475 0.6740471 0.6740471 0.7277559 0.7277559 1.0662631 1.0662631 1.1410789 1.1410789 1.2928061 1.2928061 1.3525403 1.3525403 1.4628298 1.4628298 1.5267494 1.5267494 1.6360811 1.6360811 1.9125562 1.9125562 2.0894438 2.0894438 2.1509839 2.1509839 2.1925030 2.1925030 2.3018822 2.3018822 2.3488905 2.3488905 2.4040938 2.4040938 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 19.790 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.050 CPTIME HAMILT= 0.040, DIAG= 0.170 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE= 146 WEIGHT=48.00 EIGENVALUES ARE: -3.0189168 -3.0189168 -1.4925637 -1.4925637 -0.7643758 -0.7643758 -0.6723642 -0.6723642 -0.5006236 -0.5006236 -0.4165653 -0.4165653 0.3651711 0.3651711 0.3802393 0.3802393 0.3989919 0.3989919 0.4364563 0.4364563 0.4649846 0.4649846 0.5060705 0.5060705 0.5468420 0.5468420 0.5720554 0.5720554 0.6014994 0.6014994 0.6375815 0.6375815 0.6586487 0.6586487 0.6813476 0.6813476 0.7132215 0.7132215 1.0657643 1.0657643 1.1371486 1.1371486 1.2843680 1.2843680 1.3652895 1.3652895 1.4734380 1.4734380 1.5154814 1.5154814 1.6449810 1.6449810 1.8458126 1.8458126 2.0825951 2.0825951 2.1599704 2.1599704 2.2597589 2.2597589 2.2834212 2.2834212 2.3886825 2.3886825 2.4821447 2.4821447 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 20.070 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.170 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0194649 -3.0194649 -1.4903711 -1.4903711 -0.7554350 -0.7554350 -0.6519771 -0.6519771 -0.5094917 -0.5094917 -0.4379962 -0.4379962 0.3589466 0.3589466 0.3773304 0.3773304 0.3909421 0.3909421 0.4221372 0.4221372 0.4648631 0.4648631 0.4989245 0.4989245 0.5579128 0.5579128 0.5632927 0.5632927 0.6003512 0.6003512 0.6477592 0.6477592 0.6658415 0.6658415 0.6884203 0.6884203 0.7018646 0.7018646 1.0728376 1.0728376 1.1264526 1.1264526 1.2471870 1.2471870 1.3962448 1.3962448 1.4782571 1.4782571 1.5108554 1.5108554 1.6569570 1.6569570 1.8082616 1.8082616 2.0144468 2.0144468 2.1877166 2.1877166 2.3264731 2.3264731 2.3431568 2.3431568 2.4430566 2.4430566 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 20.350 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.050 CPTIME HAMILT= 0.040, DIAG= 0.170 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0189186 -3.0189186 -1.4925547 -1.4925547 -0.7726930 -0.7726930 -0.6411771 -0.6411771 -0.5397989 -0.5397989 -0.4014116 -0.4014116 0.3204680 0.3204680 0.3801796 0.3801796 0.4097262 0.4097262 0.4409859 0.4409859 0.4892496 0.4892496 0.5068185 0.5068185 0.5632476 0.5632476 0.5731212 0.5731212 0.5949304 0.5949304 0.6391714 0.6391714 0.6663218 0.6663218 0.6873777 0.6873777 0.7136951 0.7136951 1.0464202 1.0464202 1.1528567 1.1528567 1.3201814 1.3201814 1.3465555 1.3465555 1.4410307 1.4410307 1.4816546 1.4816546 1.7353806 1.7353806 1.8500111 1.8500111 1.9308424 1.9308424 2.0978759 2.0978759 2.1331935 2.1331935 2.4242192 2.4242192 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 20.630 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.050, DIAG= 0.170 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE= 148 WEIGHT=48.00 EIGENVALUES ARE: -3.0184998 -3.0184998 -1.4942083 -1.4942083 -0.7774165 -0.7774165 -0.6657238 -0.6657238 -0.5208023 -0.5208023 -0.3895819 -0.3895819 0.3107905 0.3107905 0.3894294 0.3894294 0.4247504 0.4247504 0.4541635 0.4541635 0.4888197 0.4888197 0.5145552 0.5145552 0.5517848 0.5517848 0.5771058 0.5771058 0.5990121 0.5990121 0.6357452 0.6357452 0.6493614 0.6493614 0.6764541 0.6764541 0.7325972 0.7325972 1.0464335 1.0464335 1.1597706 1.1597706 1.3074199 1.3074199 1.3405949 1.3405949 1.4429590 1.4429590 1.5203557 1.5203557 1.7228641 1.7228641 1.8715220 1.8715220 1.9534558 1.9534558 2.0695505 2.0695505 2.1243640 2.1243640 2.3327772 2.3327772 2.4861014 2.4861014 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 20.900 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.030, DIAG= 0.180 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE= 146 WEIGHT=48.00 EIGENVALUES ARE: -3.0182577 -3.0182577 -1.4951459 -1.4951459 -0.7769634 -0.7769634 -0.6860969 -0.6860969 -0.5009456 -0.5009456 -0.3880788 -0.3880788 0.3150186 0.3150186 0.3918849 0.3918849 0.4345519 0.4345519 0.4591327 0.4591327 0.4821920 0.4821920 0.5192072 0.5192072 0.5401571 0.5401571 0.5820778 0.5820778 0.6029189 0.6029189 0.6270708 0.6270708 0.6445629 0.6445629 0.6672328 0.6672328 0.7458726 0.7458726 1.0529042 1.0529042 1.1602223 1.1602223 1.2882099 1.2882099 1.3372167 1.3372167 1.4426242 1.4426242 1.5789846 1.5789846 1.6930106 1.6930106 1.8741896 1.8741896 1.9802694 1.9802694 2.0834439 2.0834439 2.1658026 2.1658026 2.2498935 2.2498935 2.4126740 2.4126740 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 21.180 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.040, DIAG= 0.190 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE= 144 WEIGHT=48.00 EIGENVALUES ARE: -3.0182573 -3.0182573 -1.4951362 -1.4951362 -0.7731330 -0.7731330 -0.6958646 -0.6958646 -0.4865698 -0.4865698 -0.3963175 -0.3963175 0.3304519 0.3304519 0.3873661 0.3873661 0.4365695 0.4365695 0.4546479 0.4546479 0.4717409 0.4717409 0.5183938 0.5183938 0.5359051 0.5359051 0.5840640 0.5840640 0.6063953 0.6063953 0.6262153 0.6262153 0.6466046 0.6466046 0.6616318 0.6616318 0.7449742 0.7449742 1.0567207 1.0567207 1.1571977 1.1571977 1.2911005 1.2911005 1.3321724 1.3321724 1.4476859 1.4476859 1.5996301 1.5996301 1.6747416 1.6747416 1.8419372 1.8419372 2.0415942 2.0415942 2.1256402 2.1256402 2.1640957 2.1640957 2.2496548 2.2496548 2.3814862 2.3814862 2.4342654 2.4342654 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 21.480 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.200 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0184986 -3.0184986 -1.4941942 -1.4941942 -0.7688101 -0.7688101 -0.6910969 -0.6910969 -0.4843651 -0.4843651 -0.4086832 -0.4086832 0.3509152 0.3509152 0.3802492 0.3802492 0.4228457 0.4228457 0.4465532 0.4465532 0.4658395 0.4658395 0.5131172 0.5131172 0.5401942 0.5401942 0.5793002 0.5793002 0.6066244 0.6066244 0.6335276 0.6335276 0.6502239 0.6502239 0.6662996 0.6662996 0.7307618 0.7307618 1.0583036 1.0583036 1.1496556 1.1496556 1.3006320 1.3006320 1.3385042 1.3385042 1.4600029 1.4600029 1.5573700 1.5573700 1.6750862 1.6750862 1.8230509 1.8230509 2.0866103 2.0866103 2.1461587 2.1461587 2.1930435 2.1930435 2.2919680 2.2919680 2.3402210 2.3402210 2.4336457 2.4336457 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 21.800 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE= 146 WEIGHT=24.00 EIGENVALUES ARE: -3.0182590 -3.0182590 -1.4951761 -1.4951761 -0.7859085 -0.7859085 -0.6520300 -0.6520300 -0.5444847 -0.5444847 -0.3699467 -0.3699467 0.2807550 0.2807550 0.4003002 0.4003002 0.4366910 0.4366910 0.4680237 0.4680237 0.4989173 0.4989173 0.5239567 0.5239567 0.5550660 0.5550660 0.5752478 0.5752478 0.5932583 0.5932583 0.6268860 0.6268860 0.6533437 0.6533437 0.6732352 0.6732352 0.7500110 0.7500110 1.0207055 1.0207055 1.1796863 1.1796863 1.2798475 1.2798475 1.3771697 1.3771697 1.4350630 1.4350630 1.5326389 1.5326389 1.7739936 1.7739936 1.8409314 1.8409314 1.9020168 1.9020168 2.0106670 2.0106670 2.0382873 2.0382873 2.4225989 2.4225989 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 22.090 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.050 CPTIME HAMILT= 0.030, DIAG= 0.190 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE= 146 WEIGHT=48.00 EIGENVALUES ARE: -3.0180817 -3.0180817 -1.4958475 -1.4958475 -0.7847612 -0.7847612 -0.6747514 -0.6747514 -0.5207579 -0.5207579 -0.3709956 -0.3709956 0.2841369 0.2841369 0.4017452 0.4017452 0.4422298 0.4422298 0.4745833 0.4745833 0.4953444 0.4953444 0.5267640 0.5267640 0.5455288 0.5455288 0.5742292 0.5742292 0.6014179 0.6014179 0.6214887 0.6214887 0.6463410 0.6463410 0.6641251 0.6641251 0.7613769 0.7613769 1.0312496 1.0312496 1.1773929 1.1773929 1.2666897 1.2666897 1.3565943 1.3565943 1.4329050 1.4329050 1.6221737 1.6221737 1.7516144 1.7516144 1.7862545 1.7862545 1.9254108 1.9254108 2.0260666 2.0260666 2.0910584 2.0910584 2.3322525 2.3322525 2.4821284 2.4821284 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 22.400 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.180 CPTIME Hsoset= 0.030, Horb= 0.000 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE= 142 WEIGHT=24.00 EIGENVALUES ARE: -3.0180812 -3.0180812 -1.4958243 -1.4958243 -0.7792638 -0.7792638 -0.6918766 -0.6918766 -0.4974027 -0.4974027 -0.3826235 -0.3826235 0.3025139 0.3025139 0.3960714 0.3960714 0.4428344 0.4428344 0.4726021 0.4726021 0.4804160 0.4804160 0.5234889 0.5234889 0.5378132 0.5378132 0.5821907 0.5821907 0.6069151 0.6069151 0.6221298 0.6221298 0.6415112 0.6415112 0.6591033 0.6591033 0.7590447 0.7590447 1.0460684 1.0460684 1.1699826 1.1699826 1.2739594 1.2739594 1.3358618 1.3358618 1.4363769 1.4363769 1.6610532 1.6610532 1.7127917 1.7127917 1.7749942 1.7749942 1.9816392 1.9816392 2.0662881 2.0662881 2.1506822 2.1506822 2.2514223 2.2514223 2.4202496 2.4202496 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 22.690 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.180 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE= 146 WEIGHT=12.00 EIGENVALUES ARE: -3.0180174 -3.0180174 -1.4961294 -1.4961294 -0.7904056 -0.7904056 -0.6558379 -0.6558379 -0.5462536 -0.5462536 -0.3583608 -0.3583608 0.2659551 0.2659551 0.4081961 0.4081961 0.4447151 0.4447151 0.4821235 0.4821235 0.5053163 0.5053163 0.5349875 0.5349875 0.5542032 0.5542032 0.5623181 0.5623181 0.5934775 0.5934775 0.6183296 0.6183296 0.6517839 0.6517839 0.6672352 0.6672352 0.7694847 0.7694847 1.0106584 1.0106584 1.1855545 1.1855545 1.2564207 1.2564207 1.3825655 1.3825655 1.4318306 1.4318306 1.6670141 1.6670141 1.6797083 1.6797083 1.8147796 1.8147796 1.8987628 1.8987628 1.9910447 1.9910447 2.0179658 2.0179658 2.4251463 2.4251463 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 22.980 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.040, DIAG= 0.160 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0187409 -3.0187409 -1.4932484 -1.4932484 -0.7696142 -0.7696142 -0.6717608 -0.6717608 -0.5045689 -0.5045689 -0.4081975 -0.4081975 0.3407906 0.3407906 0.3785572 0.3785572 0.4117066 0.4117066 0.4445479 0.4445479 0.4778853 0.4778853 0.5092628 0.5092628 0.5509625 0.5509625 0.5732800 0.5732800 0.6025254 0.6025254 0.6404224 0.6404224 0.6521410 0.6521410 0.6786763 0.6786763 0.7193500 0.7193500 1.0628810 1.0628810 1.1418815 1.1418815 1.3055664 1.3055664 1.3418226 1.3418226 1.4574708 1.4574708 1.5161648 1.5161648 1.6951075 1.6951075 1.8403042 1.8403042 2.0141460 2.0141460 2.1213620 2.1213620 2.2124950 2.2124950 2.2974696 2.2974696 2.4349941 2.4349941 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 23.260 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.200 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE= 148 WEIGHT=48.00 EIGENVALUES ARE: -3.0183869 -3.0183869 -1.4946325 -1.4946325 -0.7724362 -0.7724362 -0.6895152 -0.6895152 -0.4909852 -0.4909852 -0.3997397 -0.3997397 0.3352068 0.3352068 0.3803849 0.3803849 0.4294918 0.4294918 0.4526578 0.4526578 0.4760054 0.4760054 0.5159277 0.5159277 0.5412225 0.5412225 0.5782836 0.5782836 0.6057433 0.6057433 0.6319666 0.6319666 0.6455276 0.6455276 0.6684095 0.6684095 0.7370011 0.7370011 1.0644955 1.0644955 1.1467649 1.1467649 1.3018297 1.3018297 1.3286020 1.3286020 1.4498373 1.4498373 1.5632843 1.5632843 1.6854832 1.6854832 1.8688812 1.8688812 2.0049352 2.0049352 2.1143513 2.1143513 2.2151042 2.2151042 2.2531623 2.2531623 2.3964314 2.3964314 2.4576501 2.4576501 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 23.570 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.050, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE= 144 WEIGHT=24.00 EIGENVALUES ARE: -3.0182571 -3.0182571 -1.4951357 -1.4951357 -0.7729623 -0.7729623 -0.6962032 -0.6962032 -0.4861280 -0.4861280 -0.3965860 -0.3965860 0.3343440 0.3343440 0.3800347 0.3800347 0.4378192 0.4378192 0.4537291 0.4537291 0.4751909 0.4751909 0.5187091 0.5187091 0.5370859 0.5370859 0.5804749 0.5804749 0.6064702 0.6064702 0.6253748 0.6253748 0.6464581 0.6464581 0.6645277 0.6645277 0.7444642 0.7444642 1.0670333 1.0670333 1.1481045 1.1481045 1.2928425 1.2928425 1.3270904 1.3270904 1.4464781 1.4464781 1.5928923 1.5928923 1.6706096 1.6706096 1.8973834 1.8973834 1.9852227 1.9852227 2.1403149 2.1403149 2.1565594 2.1565594 2.2868146 2.2868146 2.3720146 2.3720146 2.4304675 2.4304675 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 23.880 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.070 CPTIME HAMILT= 0.050, DIAG= 0.190 CPTIME Hsoset= 0.050, Horb= 0.000 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE= 148 WEIGHT=24.00 EIGENVALUES ARE: -3.0182107 -3.0182107 -1.4953222 -1.4953222 -0.7786849 -0.7786849 -0.6848813 -0.6848813 -0.5027269 -0.5027269 -0.3858452 -0.3858452 0.3058604 0.3058604 0.3902729 0.3902729 0.4380069 0.4380069 0.4647091 0.4647091 0.4870427 0.4870427 0.5213514 0.5213514 0.5455705 0.5455705 0.5739414 0.5739414 0.6064929 0.6064929 0.6287760 0.6287760 0.6425845 0.6425845 0.6650959 0.6650959 0.7496731 0.7496731 1.0519805 1.0519805 1.1613440 1.1613440 1.2870258 1.2870258 1.3332093 1.3332093 1.4385357 1.4385357 1.5880103 1.5880103 1.7373498 1.7373498 1.8478938 1.8478938 1.9215083 1.9215083 2.0648533 2.0648533 2.1706928 2.1706928 2.2758188 2.2758188 2.4567272 2.4567272 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 24.180 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE= 146 WEIGHT=48.00 EIGENVALUES ARE: -3.0180811 -3.0180811 -1.4958084 -1.4958084 -0.7765808 -0.7765808 -0.6988655 -0.6988655 -0.4862845 -0.4862845 -0.3896786 -0.3896786 0.3122447 0.3122447 0.3847136 0.3847136 0.4447863 0.4447863 0.4701454 0.4701454 0.4806553 0.4806553 0.5226291 0.5226291 0.5431103 0.5431103 0.5728219 0.5728219 0.6118472 0.6118472 0.6239652 0.6239652 0.6383778 0.6383778 0.6593903 0.6593903 0.7577715 0.7577715 1.0626865 1.0626865 1.1578876 1.1578876 1.2829142 1.2829142 1.3159958 1.3159958 1.4364408 1.4364408 1.6553148 1.6553148 1.7150397 1.7150397 1.8308173 1.8308173 1.9242467 1.9242467 2.0959078 2.0959078 2.1920067 2.1920067 2.2354636 2.2354636 2.4226275 2.4226275 2.4757475 2.4757475 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 24.490 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.050, DIAG= 0.180 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE= 144 WEIGHT=24.00 EIGENVALUES ARE: -3.0181455 -3.0181455 -1.4955548 -1.4955548 -0.7740033 -0.7740033 -0.7009719 -0.7009719 -0.4805593 -0.4805593 -0.3961705 -0.3961705 0.3239910 0.3239910 0.3797247 0.3797247 0.4432145 0.4432145 0.4649130 0.4649130 0.4753513 0.4753513 0.5211496 0.5211496 0.5395798 0.5395798 0.5769294 0.5769294 0.6114483 0.6114483 0.6276862 0.6276862 0.6382606 0.6382606 0.6595112 0.6595112 0.7524612 0.7524612 1.0663778 1.0663778 1.1527489 1.1527489 1.2959263 1.2959263 1.3091101 1.3091101 1.4404039 1.4404039 1.6353787 1.6353787 1.7060347 1.7060347 1.8323274 1.8323274 1.9607287 1.9607287 2.1347048 2.1347048 2.1562093 2.1562093 2.2698935 2.2698935 2.3910622 2.3910622 2.4520950 2.4520950 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 24.780 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.120 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE= 144 WEIGHT=12.00 EIGENVALUES ARE: -3.0180168 -3.0180168 -1.4960753 -1.4960753 -0.7817649 -0.7817649 -0.6894301 -0.6894301 -0.5023048 -0.5023048 -0.3774532 -0.3774532 0.2926826 0.2926826 0.3949555 0.3949555 0.4455222 0.4455222 0.4764119 0.4764119 0.4908205 0.4908205 0.5248067 0.5248067 0.5559564 0.5559564 0.5593140 0.5593140 0.6103227 0.6103227 0.6194232 0.6194232 0.6412956 0.6412956 0.6599970 0.6599970 0.7647492 0.7647492 1.0470604 1.0470604 1.1700168 1.1700168 1.2663806 1.2663806 1.3346093 1.3346093 1.4321396 1.4321396 1.6828703 1.6828703 1.7457237 1.7457237 1.7708093 1.7708093 1.9010751 1.9010751 2.0491332 2.0491332 2.1586070 2.1586070 2.2696296 2.2696296 2.4791676 2.4791676 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 25.070 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.110 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.060 CPTIME HAMILT= 0.040, DIAG= 0.190 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE= 144 WEIGHT= 6.00 EIGENVALUES ARE: -3.0180164 -3.0180164 -1.4960473 -1.4960473 -0.7758911 -0.7758911 -0.7043347 -0.7043347 -0.4794659 -0.4794659 -0.3914882 -0.3914882 0.3130421 0.3130421 0.3797194 0.3797194 0.4478269 0.4478269 0.4764857 0.4764857 0.4788909 0.4788909 0.5227464 0.5227464 0.5527030 0.5527030 0.5615820 0.5615820 0.6177496 0.6177496 0.6191094 0.6191094 0.6366069 0.6366069 0.6572144 0.6572144 0.7623530 0.7623530 1.0707173 1.0707173 1.1546412 1.1546412 1.2902173 1.2902173 1.2949341 1.2949341 1.4339729 1.4339729 1.7010065 1.7010065 1.7233785 1.7233785 1.8125806 1.8125806 1.8930781 1.8930781 2.1326338 2.1326338 2.1487783 2.1487783 2.2525076 2.2525076 2.4203593 2.4203593 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 72 TOTAL TIME: 25.2900000000000 read: 0.220000000000002 alm: 4.02000000000000 hmsec: 18.6900000000000 write: 2.25000000000000