*********** 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 408 0 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE 0.30 -0.51 0.44 0.40 0.30 0.30 0.30 for lo: 0.30 -0.51 0.44 0.40 -2.61 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 0.5569583462E+00 0.5713713604E+00 0.6473352927E-01 -0.2614904950E+00 0.5937075883E-01 1 0.2438521148E+00 -0.3937730598E+00 -0.2299685602E+00 -0.3776336272E+00 0.7104127110E-01 2 -0.5345441000E+00 0.1386126928E-02 0.1111648021E+00 0.3413983954E+00 0.1553546333E-01 3 -0.3245183156E+00 0.2484487461E-02 0.3821326403E+00 0.5599730516E+00 0.2509236753E+00 4 0.8235021939E+00 0.1094333049E+01 -0.5356177075E-01 -0.2929496760E+00 0.3398844893E-02 LO COEFFICIENT: l,A,B,C 0 0.43053 -3.70423 0.00000 LO COEFFICIENT: l,A,B,C 0 0.26224 0.00000 0.85106 LO COEFFICIENT: l,A,B,C 1 0.96230 1.02040 0.00000 LO COEFFICIENT: l,A,B,C 1 0.21061 0.00000 -1.20352 LO COEFFICIENT: l,A,B,C 2 0.85774 4.12451 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92020 0.78146 0.00000 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -0.57 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -0.57 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 -0.2285533879E+00 0.2748289564E+00 0.4192424235E+00 0.5071797079E+00 0.2191771312E+00 1 0.3619823434E+00 -0.1588630728E+00 -0.3598564422E+00 -0.4806367221E+00 0.1818482163E+00 2 0.8301650983E+00 0.6745964478E+00 -0.7366759028E-01 -0.3382876744E+00 0.5077952221E-02 3 0.9749947011E+00 0.1319384911E+01 -0.4745162706E-01 -0.3012740776E+00 0.1657152104E-02 4 0.1090080026E+01 0.2026222449E+01 -0.3499588523E-01 -0.2770777307E+00 0.7608969928E-03 LO COEFFICIENT: l,A,B,C 0 0.96894 0.52823 0.00000 LO COEFFICIENT: l,A,B,C 0 0.42566 0.00000 0.59956 LO COEFFICIENT: l,A,B,C 1 0.91902 0.92445 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= 0.160, DIAG= 0.170 CPTIME Hsoset= 0.160, Horb= 0.000 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 132 WEIGHT= 1.00 EIGENVALUES ARE: -2.5581794 -2.5581794 -1.0207784 -1.0207784 -0.5834092 -0.5834092 -0.4752769 -0.4752769 -0.4248717 -0.4248717 -0.4248717 -0.4248717 0.3579382 0.3579382 0.3579382 0.3579382 0.3634358 0.3634358 0.5697621 0.5697621 0.5697621 0.5697621 0.5723104 0.5723104 0.7616182 0.7616182 0.7898634 0.7898634 0.7898634 0.7898634 0.8532950 0.8532950 0.8902994 0.8902994 0.8902994 0.8902994 0.9064752 0.9064752 1.0799158 1.0799158 1.0851205 1.0851205 1.0851205 1.0851205 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= 0.160, DIAG= 0.150 CPTIME Hsoset= 0.160, Horb= 0.000 K= 0.10000 0.10000 -0.10000 2 MATRIX SIZE= 132 WEIGHT= 8.00 EIGENVALUES ARE: -2.5577240 -2.5577240 -1.0237834 -1.0237834 -0.5961104 -0.5961104 -0.4810053 -0.4810053 -0.4269184 -0.4269184 -0.4064756 -0.4064756 0.3647674 0.3647674 0.3667177 0.3667177 0.3785492 0.3785492 0.5633591 0.5633591 0.5690214 0.5690214 0.5699588 0.5699588 0.7617747 0.7617747 0.7861597 0.7861597 0.7891711 0.7891711 0.8542808 0.8542808 0.8800703 0.8800703 0.8809328 0.8809328 0.8978984 0.8978984 1.0970686 1.0970686 1.0997480 1.0997480 1.1103772 1.1103772 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= 0.150, DIAG= 0.150 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.20000 0.20000 -0.20000 3 MATRIX SIZE= 132 WEIGHT= 8.00 EIGENVALUES ARE: -2.5565292 -2.5565292 -1.0316282 -1.0316282 -0.6200451 -0.6200451 -0.4990880 -0.4990880 -0.4321426 -0.4321426 -0.3628960 -0.3628960 0.3821544 0.3821544 0.3837975 0.3837975 0.4225832 0.4225832 0.5479463 0.5479463 0.5662571 0.5662571 0.5676159 0.5676159 0.7610230 0.7610230 0.7777090 0.7777090 0.7863090 0.7863090 0.8522849 0.8522849 0.8613586 0.8613586 0.8661215 0.8661215 0.8865394 0.8865394 1.1195438 1.1195438 1.1282910 1.1282910 1.1770152 1.1770152 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= 0.050, DIAG= 0.140 CPTIME Hsoset= 0.050, Horb= 0.000 K= 0.30000 0.30000 -0.30000 4 MATRIX SIZE= 130 WEIGHT= 8.00 EIGENVALUES ARE: -2.5550461 -2.5550461 -1.0419449 -1.0419449 -0.6407794 -0.6407794 -0.5210247 -0.5210247 -0.4386261 -0.4386261 -0.3152955 -0.3152955 0.4021693 0.4021693 0.4049051 0.4049051 0.4720251 0.4720251 0.5358958 0.5358958 0.5636223 0.5636223 0.5673533 0.5673533 0.7518230 0.7518230 0.7748352 0.7748352 0.7810343 0.7810343 0.8259921 0.8259921 0.8612139 0.8612139 0.8635281 0.8635281 0.8869985 0.8869985 1.1334328 1.1334328 1.1489285 1.1489285 1.2390775 1.2390775 1.4836022 1.4836022 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= 0.40000 0.40000 -0.40000 5 MATRIX SIZE= 126 WEIGHT= 8.00 EIGENVALUES ARE: -2.5538416 -2.5538416 -1.0492064 -1.0492064 -0.6538346 -0.6538346 -0.5377816 -0.5377816 -0.4433575 -0.4433575 -0.2790614 -0.2790614 0.4165271 0.4165271 0.4223511 0.4223511 0.5039650 0.5039650 0.5309250 0.5309250 0.5667199 0.5667199 0.5689212 0.5689212 0.7349160 0.7349160 0.7761834 0.7761834 0.7779697 0.7779697 0.8049622 0.8049622 0.8655327 0.8655327 0.8680532 0.8680532 0.8961909 0.8961909 1.1347970 1.1347970 1.1544533 1.1544533 1.2835798 1.2835798 1.4284349 1.4284349 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= 0.50000 0.50000 -0.50000 6 MATRIX SIZE= 126 WEIGHT= 4.00 EIGENVALUES ARE: -2.5533807 -2.5533807 -1.0521977 -1.0521977 -0.6584219 -0.6584219 -0.5439560 -0.5439560 -0.4450714 -0.4450714 -0.2655468 -0.2655468 0.4214386 0.4214386 0.4291281 0.4291281 0.5149267 0.5149267 0.5285403 0.5285403 0.5696012 0.5696012 0.5700566 0.5700566 0.7259552 0.7259552 0.7743387 0.7743387 0.7797933 0.7797933 0.7981586 0.7981586 0.8690332 0.8690332 0.8703872 0.8703872 0.9017224 0.9017224 1.1330121 1.1330121 1.1536271 1.1536271 1.3238940 1.3238940 1.3695382 1.3695382 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= 0.20000 0.00000 0.00000 7 MATRIX SIZE= 132 WEIGHT= 6.00 EIGENVALUES ARE: -2.5575724 -2.5575724 -1.0247380 -1.0247380 -0.6001233 -0.6001233 -0.4810600 -0.4810600 -0.4301894 -0.4301894 -0.3998578 -0.3998578 0.3676724 0.3676724 0.3732613 0.3732613 0.3800511 0.3800511 0.5434986 0.5434986 0.5776275 0.5776275 0.5776628 0.5776628 0.7618576 0.7618576 0.7853599 0.7853599 0.7887782 0.7887782 0.8547402 0.8547402 0.8696492 0.8696492 0.8858835 0.8858835 0.8969820 0.8969820 1.0995071 1.0995071 1.1001085 1.1001085 1.1225801 1.1225801 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= 0.150, DIAG= 0.140 CPTIME Hsoset= 0.150, Horb= 0.000 K= 0.30000 0.10000 -0.10000 8 MATRIX SIZE= 134 WEIGHT=24.00 EIGENVALUES ARE: -2.5566240 -2.5566240 -1.0312708 -1.0312708 -0.6193161 -0.6193161 -0.4962314 -0.4962314 -0.4299550 -0.4299550 -0.3690960 -0.3690960 0.3820566 0.3820566 0.3890294 0.3890294 0.4145295 0.4145295 0.5176918 0.5176918 0.5802156 0.5802156 0.5832005 0.5832005 0.7618805 0.7618805 0.7780770 0.7780770 0.7874364 0.7874364 0.8538144 0.8538144 0.8572334 0.8572334 0.8737746 0.8737746 0.8856837 0.8856837 1.1177800 1.1177800 1.1229151 1.1229151 1.1735041 1.1735041 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= 0.150, DIAG= 0.150 CPTIME Hsoset= 0.150, Horb= 0.000 K= 0.40000 0.20000 -0.20000 9 MATRIX SIZE= 132 WEIGHT=24.00 EIGENVALUES ARE: -2.5552369 -2.5552369 -1.0403351 -1.0403351 -0.6394938 -0.6394938 -0.5217478 -0.5217478 -0.4270130 -0.4270130 -0.3284493 -0.3284493 0.4020758 0.4020758 0.4098656 0.4098656 0.4623837 0.4623837 0.4995546 0.4995546 0.5789012 0.5789012 0.5858439 0.5858439 0.7563206 0.7563206 0.7727948 0.7727948 0.7838065 0.7838065 0.8359155 0.8359155 0.8525641 0.8525641 0.8652185 0.8652185 0.8821686 0.8821686 1.1310263 1.1310263 1.1452743 1.1452743 1.2393037 1.2393037 1.4824249 1.4824249 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= 0.50000 0.30000 -0.30000 10 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5539389 -2.5539389 -1.0480028 -1.0480028 -0.6539164 -0.6539164 -0.5436501 -0.5436501 -0.4263049 -0.4263049 -0.2918195 -0.2918195 0.4192087 0.4192087 0.4287527 0.4287527 0.4836815 0.4836815 0.5115204 0.5115204 0.5760052 0.5760052 0.5889855 0.5889855 0.7412645 0.7412645 0.7748640 0.7748640 0.7791731 0.7791731 0.8120278 0.8120278 0.8534256 0.8534256 0.8671836 0.8671836 0.8906289 0.8906289 1.1332559 1.1332559 1.1548490 1.1548490 1.2884199 1.2884199 1.4404412 1.4404412 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= 0.60000 0.40000 -0.40000 11 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5532293 -2.5532293 -1.0520526 -1.0520526 -0.6605738 -0.6605738 -0.5551093 -0.5551093 -0.4259664 -0.4259664 -0.2723793 -0.2723793 0.4277372 0.4277372 0.4386987 0.4386987 0.4887311 0.4887311 0.5249195 0.5249195 0.5716409 0.5716409 0.5943417 0.5943417 0.7285206 0.7285206 0.7740272 0.7740272 0.7797200 0.7797200 0.8003546 0.8003546 0.8588616 0.8588616 0.8672731 0.8672731 0.8991745 0.8991745 1.1307994 1.1307994 1.1570296 1.1570296 1.3201353 1.3201353 1.3982154 1.3982154 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= 0.70000 0.50000 -0.50000 12 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.5533830 -2.5533830 -1.0513591 -1.0513591 -0.6591332 -0.6591332 -0.5536986 -0.5536986 -0.4243051 -0.4243051 -0.2774314 -0.2774314 0.4267799 0.4267799 0.4356763 0.4356763 0.4934008 0.4934008 0.5202729 0.5202729 0.5613249 0.5613249 0.6002648 0.6002648 0.7316083 0.7316083 0.7736310 0.7736310 0.7801677 0.7801677 0.8026550 0.8026550 0.8584086 0.8584086 0.8659011 0.8659011 0.8969274 0.8969274 1.1272679 1.1272679 1.1602074 1.1602074 1.3118122 1.3118122 1.4117375 1.4117375 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= 0.80000 0.60000 -0.60000 13 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5543403 -2.5543403 -1.0456843 -1.0456843 -0.6495079 -0.6495079 -0.5399275 -0.5399275 -0.4215448 -0.4215448 -0.3053155 -0.3053155 0.4154468 0.4154468 0.4203970 0.4203970 0.4880218 0.4880218 0.5101311 0.5101311 0.5513301 0.5513301 0.6007955 0.6007955 0.7471154 0.7471154 0.7725447 0.7725447 0.7819186 0.7819186 0.8192258 0.8192258 0.8537025 0.8537025 0.8642349 0.8642349 0.8865539 0.8865539 1.1261258 1.1261258 1.1592005 1.1592005 1.2751175 1.2751175 1.4543899 1.4543899 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= 0.150, DIAG= 0.150 CPTIME Hsoset= 0.150, Horb= 0.000 K= 0.90000 0.70000 -0.70000 14 MATRIX SIZE= 134 WEIGHT=24.00 EIGENVALUES ARE: -2.5557310 -2.5557310 -1.0373136 -1.0373136 -0.6324920 -0.6324920 -0.5173255 -0.5173255 -0.4202389 -0.4202389 -0.3462332 -0.3462332 0.3944855 0.3944855 0.4004854 0.4004854 0.4474083 0.4474083 0.5221464 0.5221464 0.5520936 0.5520936 0.5954914 0.5954914 0.7597037 0.7597037 0.7725217 0.7725217 0.7859821 0.7859821 0.8441373 0.8441373 0.8564899 0.8564899 0.8623500 0.8623500 0.8812893 0.8812893 1.1226191 1.1226191 1.1448374 1.1448374 1.2172137 1.2172137 1.4962249 1.4962249 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= 0.160, DIAG= 0.130 CPTIME Hsoset= 0.160, Horb= 0.000 K= 1.00000 0.80000 -0.80000 15 MATRIX SIZE= 132 WEIGHT=12.00 EIGENVALUES ARE: -2.5570222 -2.5570222 -1.0283320 -1.0283320 -0.6114637 -0.6114637 -0.4933555 -0.4933555 -0.4238159 -0.4238159 -0.3844867 -0.3844867 0.3746531 0.3746531 0.3803464 0.3803464 0.4024668 0.4024668 0.5442276 0.5442276 0.5599009 0.5599009 0.5848044 0.5848044 0.7619275 0.7619275 0.7804487 0.7804487 0.7883131 0.7883131 0.8555244 0.8555244 0.8645335 0.8645335 0.8729824 0.8729824 0.8896454 0.8896454 1.1090406 1.1090406 1.1194395 1.1194395 1.1515241 1.1515241 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= 0.160 CPTIME Hsoset= 0.140, Horb= 0.000 K= 0.40000 0.00000 0.00000 16 MATRIX SIZE= 134 WEIGHT= 6.00 EIGENVALUES ARE: -2.5559800 -2.5559800 -1.0354540 -1.0354540 -0.6313367 -0.6313367 -0.4954644 -0.4954644 -0.4435631 -0.4435631 -0.3463122 -0.3463122 0.3953722 0.3953722 0.4099574 0.4099574 0.4301886 0.4301886 0.4770980 0.4770980 0.5921923 0.5921923 0.5972024 0.5972024 0.7623138 0.7623138 0.7738408 0.7738408 0.7868150 0.7868150 0.8431447 0.8431447 0.8590451 0.8590451 0.8764102 0.8764102 0.8766809 0.8766809 1.1158289 1.1158289 1.1373837 1.1373837 1.2107441 1.2107441 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= 0.50000 0.10000 -0.10000 17 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.5548400 -2.5548400 -1.0419653 -1.0419653 -0.6469063 -0.6469063 -0.5177061 -0.5177061 -0.4363823 -0.4363823 -0.3169181 -0.3169181 0.4138893 0.4138893 0.4319441 0.4319441 0.4476214 0.4476214 0.4710467 0.4710467 0.5958479 0.5958479 0.6052434 0.6052434 0.7582074 0.7582074 0.7692777 0.7692777 0.7850966 0.7850966 0.8349003 0.8349003 0.8523364 0.8523364 0.8654961 0.8654961 0.8759616 0.8759616 1.1146995 1.1146995 1.1603677 1.1603677 1.2733946 1.2733946 1.4604518 1.4604518 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= 0.60000 0.20000 -0.20000 18 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.5536373 -2.5536373 -1.0496344 -1.0496344 -0.6600414 -0.6600414 -0.5473722 -0.5473722 -0.4174938 -0.4174938 -0.2929785 -0.2929785 0.4174182 0.4174182 0.4442532 0.4442532 0.4587103 0.4587103 0.5121662 0.5121662 0.5904594 0.5904594 0.6099613 0.6099613 0.7458574 0.7458574 0.7725351 0.7725351 0.7803413 0.7803413 0.8209792 0.8209792 0.8394256 0.8394256 0.8612228 0.8612228 0.8875640 0.8875640 1.1142978 1.1142978 1.1746152 1.1746152 1.3234491 1.3234491 1.4142991 1.4142991 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= 0.70000 0.30000 -0.30000 19 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5528328 -2.5528328 -1.0541955 -1.0541955 -0.6673896 -0.6673896 -0.5674727 -0.5674727 -0.4014543 -0.4014543 -0.2804045 -0.2804045 0.4201234 0.4201234 0.4571273 0.4571273 0.4710576 0.4710576 0.5341176 0.5341176 0.5769005 0.5769005 0.6170433 0.6170433 0.7339709 0.7339709 0.7727929 0.7727929 0.7789056 0.7789056 0.8062769 0.8062769 0.8400836 0.8400836 0.8580236 0.8580236 0.9000906 0.9000906 1.1147760 1.1147760 1.1796140 1.1796140 1.3283702 1.3283702 1.4005934 1.4005934 1.4990871 1.4990871 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= 0.80000 0.40000 -0.40000 20 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.5527370 -2.5527370 -1.0546799 -1.0546799 -0.6680363 -0.6680363 -0.5735451 -0.5735451 -0.3904500 -0.3904500 -0.2847107 -0.2847107 0.4333037 0.4333037 0.4602632 0.4602632 0.4680728 0.4680728 0.5314689 0.5314689 0.5600406 0.5600406 0.6271635 0.6271635 0.7324795 0.7324795 0.7698776 0.7698776 0.7823006 0.7823006 0.8045284 0.8045284 0.8412171 0.8412171 0.8539271 0.8539271 0.9017945 0.9017945 1.1111442 1.1111442 1.1821725 1.1821725 1.3276634 1.3276634 1.4022666 1.4022666 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= 0.140, DIAG= 0.140 CPTIME Hsoset= 0.130, Horb= 0.000 K= 0.90000 0.50000 -0.50000 21 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5533871 -2.5533871 -1.0509650 -1.0509650 -0.6613115 -0.6613115 -0.5651704 -0.5651704 -0.3867969 -0.3867969 -0.3045543 -0.3045543 0.4361755 0.4361755 0.4485982 0.4485982 0.4687656 0.4687656 0.5169923 0.5169923 0.5433360 0.5433360 0.6298096 0.6298096 0.7433307 0.7433307 0.7680738 0.7680738 0.7847792 0.7847792 0.8160034 0.8160034 0.8401139 0.8401139 0.8523137 0.8523137 0.8912162 0.8912162 1.1082569 1.1082569 1.1796154 1.1796154 1.3256389 1.3256389 1.4112450 1.4112450 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 1.00000 0.60000 -0.60000 22 MATRIX SIZE= 128 WEIGHT=12.00 EIGENVALUES ARE: -2.5545315 -2.5545315 -1.0439806 -1.0439806 -0.6481473 -0.6481473 -0.5445814 -0.5445814 -0.3966543 -0.3966543 -0.3283645 -0.3283645 0.4182143 0.4182143 0.4230862 0.4230862 0.4821795 0.4821795 0.4945257 0.4945257 0.5419494 0.5419494 0.6188626 0.6188626 0.7550591 0.7550591 0.7675575 0.7675575 0.7863466 0.7863466 0.8337696 0.8337696 0.8460499 0.8460499 0.8558413 0.8558413 0.8796711 0.8796711 1.1150254 1.1150254 1.1662380 1.1662380 1.2802083 1.2802083 1.4478541 1.4478541 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.60000 0.00000 0.00000 23 MATRIX SIZE= 126 WEIGHT= 6.00 EIGENVALUES ARE: -2.5540054 -2.5540054 -1.0472842 -1.0472842 -0.6585924 -0.6585924 -0.5119985 -0.5119985 -0.4591418 -0.4591418 -0.2886440 -0.2886440 0.3996354 0.3996354 0.4403093 0.4403093 0.4622102 0.4622102 0.4953133 0.4953133 0.6041391 0.6041391 0.6164767 0.6164767 0.7539695 0.7539695 0.7657087 0.7657087 0.7841662 0.7841662 0.8269216 0.8269216 0.8546506 0.8546506 0.8564965 0.8564965 0.8825398 0.8825398 1.0916373 1.0916373 1.1859559 1.1859559 1.3410476 1.3410476 1.4159433 1.4159433 1.4865531 1.4865531 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= 0.070, DIAG= 0.090 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.70000 0.10000 -0.10000 24 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5530507 -2.5530507 -1.0530870 -1.0530870 -0.6688035 -0.6688035 -0.5362655 -0.5362655 -0.4445558 -0.4445558 -0.2680122 -0.2680122 0.3753970 0.3753970 0.4626898 0.4626898 0.4898902 0.4898902 0.5275117 0.5275117 0.6016639 0.6016639 0.6184416 0.6184416 0.7431290 0.7431290 0.7684045 0.7684045 0.7799770 0.7799770 0.8181732 0.8181732 0.8441978 0.8441978 0.8534382 0.8534382 0.8950998 0.8950998 1.0817300 1.0817300 1.2040288 1.2040288 1.3618846 1.3618846 1.3993897 1.3993897 1.4834327 1.4834327 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.80000 0.20000 -0.20000 25 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5523412 -2.5523412 -1.0569108 -1.0569108 -0.6749571 -0.6749571 -0.5648830 -0.5648830 -0.4133306 -0.4133306 -0.2637170 -0.2637170 0.3731935 0.3731935 0.4782453 0.4782453 0.5083761 0.5083761 0.5487345 0.5487345 0.5842994 0.5842994 0.6202107 0.6202107 0.7351842 0.7351842 0.7713738 0.7713738 0.7754229 0.7754229 0.8095769 0.8095769 0.8351696 0.8351696 0.8498762 0.8498762 0.9093891 0.9093891 1.0880067 1.0880067 1.2089254 1.2089254 1.3243384 1.3243384 1.3969310 1.3969310 1.4832578 1.4832578 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.90000 0.30000 -0.30000 26 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5521498 -2.5521498 -1.0577581 -1.0577581 -0.6761869 -0.6761869 -0.5805550 -0.5805550 -0.3840187 -0.3840187 -0.2765629 -0.2765629 0.3928834 0.3928834 0.4770975 0.4770975 0.5096244 0.5096244 0.5450576 0.5450576 0.5619327 0.5619327 0.6323833 0.6323833 0.7335782 0.7335782 0.7659241 0.7659241 0.7817213 0.7817213 0.8065293 0.8065293 0.8303330 0.8303330 0.8453787 0.8453787 0.9136007 0.9136007 1.0956891 1.0956891 1.2066084 1.2066084 1.3213616 1.3213616 1.3821068 1.3821068 1.4864776 1.4864776 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 1.00000 0.40000 -0.40000 27 MATRIX SIZE= 126 WEIGHT=12.00 EIGENVALUES ARE: -2.5525496 -2.5525496 -1.0552861 -1.0552861 -0.6714056 -0.6714056 -0.5802263 -0.5802263 -0.3691404 -0.3691404 -0.2972956 -0.2972956 0.4254842 0.4254842 0.4622595 0.4622595 0.4857643 0.4857643 0.5321755 0.5321755 0.5480019 0.5480019 0.6402376 0.6402376 0.7384431 0.7384431 0.7650981 0.7650981 0.7852866 0.7852866 0.8113769 0.8113769 0.8293145 0.8293145 0.8439768 0.8439768 0.9041932 0.9041932 1.0988015 1.0988015 1.1975008 1.1975008 1.3409072 1.3409072 1.3798892 1.3798892 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.80000 0.00000 0.00000 28 MATRIX SIZE= 126 WEIGHT= 6.00 EIGENVALUES ARE: -2.5524027 -2.5524027 -1.0573321 -1.0573321 -0.6762877 -0.6762877 -0.5245046 -0.5245046 -0.4712268 -0.4712268 -0.2439173 -0.2439173 0.3439738 0.3439738 0.4867476 0.4867476 0.5213219 0.5213219 0.5492758 0.5492758 0.6017314 0.6017314 0.6173886 0.6173886 0.7345847 0.7345847 0.7659115 0.7659115 0.7771570 0.7771570 0.8117465 0.8117465 0.8481066 0.8481066 0.8531108 0.8531108 0.9097994 0.9097994 1.0546414 1.0546414 1.2247490 1.2247490 1.3194429 1.3194429 1.4568357 1.4568357 1.4926153 1.4926153 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= 0.070, DIAG= 0.090 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.90000 0.10000 -0.10000 29 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.5519421 -2.5519421 -1.0600933 -1.0600933 -0.6803692 -0.6803692 -0.5467626 -0.5467626 -0.4502442 -0.4502442 -0.2377619 -0.2377619 0.3363290 0.3363290 0.5022609 0.5022609 0.5446463 0.5446463 0.5636594 0.5636594 0.5905566 0.5905566 0.6079993 0.6079993 0.7297867 0.7297867 0.7688245 0.7688245 0.7715214 0.7715214 0.8076009 0.8076009 0.8443710 0.8443710 0.8498996 0.8498996 0.9228569 0.9228569 1.0552991 1.0552991 1.2272058 1.2272058 1.2941406 1.2941406 1.4344903 1.4344903 1.4767794 1.4767794 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 0.20000 -0.20000 30 MATRIX SIZE= 128 WEIGHT=12.00 EIGENVALUES ARE: -2.5518456 -2.5518456 -1.0602731 -1.0602731 -0.6804539 -0.6804539 -0.5710708 -0.5710708 -0.4125835 -0.4125835 -0.2521352 -0.2521352 0.3545985 0.3545985 0.4975596 0.4975596 0.5484931 0.5484931 0.5570808 0.5570808 0.5662870 0.5662870 0.6187965 0.6187965 0.7312318 0.7312318 0.7663617 0.7663617 0.7761201 0.7761201 0.8060806 0.8060806 0.8347497 0.8347497 0.8459558 0.8459558 0.9240614 0.9240614 1.0760661 1.0760661 1.2216512 1.2216512 1.2962962 1.2962962 1.4014065 1.4014065 1.4747503 1.4747503 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 1.00000 0.00000 0.00000 31 MATRIX SIZE= 130 WEIGHT= 3.00 EIGENVALUES ARE: -2.5517892 -2.5517892 -1.0611003 -1.0611003 -0.6822612 -0.6822612 -0.5290995 -0.5290995 -0.4757618 -0.4757618 -0.2266778 -0.2266778 0.3227717 0.3227717 0.5138315 0.5138315 0.5615003 0.5615003 0.5727165 0.5727165 0.5919112 0.5919112 0.5966988 0.5966988 0.7259071 0.7259071 0.7660915 0.7660915 0.7712731 0.7712731 0.8067315 0.8067315 0.8486010 0.8486010 0.8533514 0.8533514 0.9299172 0.9299172 1.0385313 1.0385313 1.2285089 1.2285089 1.2852459 1.2852459 1.4474395 1.4474395 1.4827538 1.4827538 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= 0.090 CPTIME Hsoset= 0.080, Horb= 0.000 K= 0.40000 0.20000 0.00000 32 MATRIX SIZE= 132 WEIGHT=24.00 EIGENVALUES ARE: -2.5555797 -2.5555797 -1.0377382 -1.0377382 -0.6357256 -0.6357256 -0.5163468 -0.5163468 -0.4221677 -0.4221677 -0.3426814 -0.3426814 0.3994659 0.3994659 0.4101403 0.4101403 0.4485574 0.4485574 0.4875421 0.4875421 0.5741784 0.5741784 0.6022621 0.6022621 0.7607304 0.7607304 0.7713046 0.7713046 0.7865546 0.7865546 0.8429541 0.8429541 0.8551942 0.8551942 0.8666244 0.8666244 0.8762956 0.8762956 1.1228874 1.1228874 1.1442915 1.1442915 1.2283755 1.2283755 1.4904284 1.4904284 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.50000 0.30000 -0.10000 33 MATRIX SIZE= 128 WEIGHT=48.00 EIGENVALUES ARE: -2.5542845 -2.5542845 -1.0456012 -1.0456012 -0.6516619 -0.6516619 -0.5431547 -0.5431547 -0.4091157 -0.4091157 -0.3138362 -0.3138362 0.4200746 0.4200746 0.4324390 0.4324390 0.4660459 0.4660459 0.4939391 0.4939391 0.5666765 0.5666765 0.6143082 0.6143082 0.7516668 0.7516668 0.7699379 0.7699379 0.7842247 0.7842247 0.8286701 0.8286701 0.8437499 0.8437499 0.8608238 0.8608238 0.8814531 0.8814531 1.1211132 1.1211132 1.1628514 1.1628514 1.2912080 1.2912080 1.4405981 1.4405981 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.60000 0.40000 -0.20000 34 MATRIX SIZE= 126 WEIGHT=48.00 EIGENVALUES ARE: -2.5532332 -2.5532332 -1.0517669 -1.0517669 -0.6625189 -0.6625189 -0.5627208 -0.5627208 -0.4021047 -0.4021047 -0.2893804 -0.2893804 0.4321597 0.4321597 0.4501998 0.4501998 0.4628129 0.4628129 0.5234860 0.5234860 0.5647055 0.5647055 0.6181939 0.6181939 0.7376182 0.7376182 0.7714746 0.7714746 0.7815778 0.7815778 0.8092019 0.8092019 0.8437365 0.8437365 0.8593766 0.8593766 0.8943301 0.8943301 1.1199065 1.1199065 1.1700785 1.1700785 1.3230064 1.3230064 1.4113991 1.4113991 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= 0.70000 0.50000 -0.30000 35 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5528308 -2.5528308 -1.0537655 -1.0537655 -0.6663033 -0.6663033 -0.5696856 -0.5696856 -0.4001252 -0.4001252 -0.2796228 -0.2796228 0.4360744 0.4360744 0.4543149 0.4543149 0.4663621 0.4663621 0.5308140 0.5308140 0.5680864 0.5680864 0.6176563 0.6176563 0.7302284 0.7302284 0.7714071 0.7714071 0.7814445 0.7814445 0.8023761 0.8023761 0.8461107 0.8461107 0.8585623 0.8585623 0.9009588 0.9009588 1.1214325 1.1214325 1.1706468 1.1706468 1.3255692 1.3255692 1.4048191 1.4048191 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.60000 0.20000 0.00000 36 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.5537923 -2.5537923 -1.0484168 -1.0484168 -0.6594759 -0.6594759 -0.5385285 -0.5385285 -0.4262969 -0.4262969 -0.2940528 -0.2940528 0.4096053 0.4096053 0.4426597 0.4426597 0.4610645 0.4610645 0.5043599 0.5043599 0.5908042 0.5908042 0.6186511 0.6186511 0.7501918 0.7501918 0.7690279 0.7690279 0.7832210 0.7832210 0.8263583 0.8263583 0.8443481 0.8443481 0.8555913 0.8555913 0.8839907 0.8839907 1.1054478 1.1054478 1.1795538 1.1795538 1.3347083 1.3347083 1.4085836 1.4085836 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= 0.70000 0.30000 -0.10000 37 MATRIX SIZE= 126 WEIGHT=48.00 EIGENVALUES ARE: -2.5528361 -2.5528361 -1.0538406 -1.0538406 -0.6690106 -0.6690106 -0.5640865 -0.5640865 -0.4030066 -0.4030066 -0.2816765 -0.2816765 0.3998307 0.3998307 0.4592569 0.4592569 0.4846332 0.4846332 0.5340395 0.5340395 0.5791662 0.5791662 0.6240800 0.6240800 0.7400220 0.7400220 0.7699094 0.7699094 0.7810642 0.7810642 0.8145033 0.8145033 0.8350376 0.8350376 0.8506216 0.8506216 0.8983377 0.8983377 1.1057830 1.1057830 1.1886456 1.1886456 1.3487531 1.3487531 1.3817494 1.3817494 1.4952916 1.4952916 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.80000 0.40000 -0.20000 38 MATRIX SIZE= 126 WEIGHT=48.00 EIGENVALUES ARE: -2.5523386 -2.5523386 -1.0565355 -1.0565355 -0.6734314 -0.6734314 -0.5794612 -0.5794612 -0.3827735 -0.3827735 -0.2816705 -0.2816705 0.4071348 0.4071348 0.4618151 0.4618151 0.4974546 0.4974546 0.5434867 0.5434867 0.5694222 0.5694222 0.6268524 0.6268524 0.7334082 0.7334082 0.7669492 0.7669492 0.7834834 0.7834834 0.8061459 0.8061459 0.8326217 0.8326217 0.8479589 0.8479589 0.9085728 0.9085728 1.1105933 1.1105933 1.1906160 1.1906160 1.3279596 1.3279596 1.3815974 1.3815974 1.4911980 1.4911980 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.90000 0.50000 -0.30000 39 MATRIX SIZE= 126 WEIGHT=48.00 EIGENVALUES ARE: -2.5524914 -2.5524914 -1.0557756 -1.0557756 -0.6716915 -0.6716915 -0.5801646 -0.5801646 -0.3742168 -0.3742168 -0.2918009 -0.2918009 0.4238279 0.4238279 0.4536705 0.4536705 0.4893142 0.4893142 0.5384272 0.5384272 0.5576730 0.5576730 0.6337256 0.6337256 0.7359508 0.7359508 0.7659920 0.7659920 0.7853656 0.7853656 0.8085451 0.8085451 0.8317116 0.8317116 0.8459521 0.8459521 0.9051201 0.9051201 1.1097064 1.1097064 1.1886477 1.1886477 1.3371249 1.3371249 1.3791601 1.3791601 1.4977303 1.4977303 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.070, DIAG= 0.070 CPTIME Hsoset= 0.070, Horb= 0.000 K= 1.00000 0.60000 -0.40000 40 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5532355 -2.5532355 -1.0515903 -1.0515903 -0.6637522 -0.6637522 -0.5666364 -0.5666364 -0.3843001 -0.3843001 -0.3036834 -0.3036834 0.4336360 0.4336360 0.4497979 0.4497979 0.4621463 0.4621463 0.5223400 0.5223400 0.5547691 0.5547691 0.6319614 0.6319614 0.7445966 0.7445966 0.7673388 0.7673388 0.7853164 0.7853164 0.8199989 0.8199989 0.8346707 0.8346707 0.8482385 0.8482385 0.8919590 0.8919590 1.1106160 1.1106160 1.1795659 1.1795659 1.3399639 1.3399639 1.3942199 1.3942199 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.80000 0.20000 0.00000 41 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5523428 -2.5523428 -1.0573289 -1.0573289 -0.6757780 -0.6757780 -0.5541544 -0.5541544 -0.4314422 -0.4314422 -0.2553532 -0.2553532 0.3587994 0.3587994 0.4817905 0.4817905 0.5177366 0.5177366 0.5494953 0.5494953 0.5921989 0.5921989 0.6171136 0.6171136 0.7355437 0.7355437 0.7691755 0.7691755 0.7764477 0.7764477 0.8110893 0.8110893 0.8407181 0.8407181 0.8483052 0.8483052 0.9097526 0.9097526 1.0764652 1.0764652 1.2150332 1.2150332 1.3224296 1.3224296 1.4114555 1.4114555 1.4816010 1.4816010 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.90000 0.30000 -0.10000 42 MATRIX SIZE= 128 WEIGHT=48.00 EIGENVALUES ARE: -2.5519402 -2.5519402 -1.0595489 -1.0595489 -0.6789479 -0.6789479 -0.5757079 -0.5757079 -0.4013563 -0.4013563 -0.2609109 -0.2609109 0.3654228 0.3654228 0.4843299 0.4843299 0.5363234 0.5363234 0.5587094 0.5587094 0.5739386 0.5739386 0.6154403 0.6154403 0.7324346 0.7324346 0.7650105 0.7650105 0.7807583 0.7807583 0.8064326 0.8064326 0.8330338 0.8330338 0.8447878 0.8447878 0.9199091 0.9199091 1.0901378 1.0901378 1.2128481 1.2128481 1.3058410 1.3058410 1.3868140 1.3868140 1.4778724 1.4778724 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= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 1.00000 0.40000 -0.20000 43 MATRIX SIZE= 128 WEIGHT=24.00 EIGENVALUES ARE: -2.5519970 -2.5519970 -1.0590015 -1.0590015 -0.6776646 -0.6776646 -0.5854704 -0.5854704 -0.3752344 -0.3752344 -0.2794865 -0.2794865 0.3913443 0.3913443 0.4697628 0.4697628 0.5295911 0.5295911 0.5458966 0.5458966 0.5612036 0.5612036 0.6283452 0.6283452 0.7335798 0.7335798 0.7627791 0.7627791 0.7860852 0.7860852 0.8058874 0.8058874 0.8284577 0.8284577 0.8420588 0.8420588 0.9171610 0.9171610 1.1029488 1.1029488 1.2041701 1.2041701 1.3222639 1.3222639 1.3652000 1.3652000 1.4828556 1.4828556 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.070, DIAG= 0.070 CPTIME Hsoset= 0.070, Horb= 0.000 K= 1.00000 0.20000 0.00000 44 MATRIX SIZE= 124 WEIGHT=12.00 EIGENVALUES ARE: -2.5517883 -2.5517883 -1.0605220 -1.0605220 -0.6814486 -0.6814486 -0.5597436 -0.5597436 -0.4336292 -0.4336292 -0.2402877 -0.2402877 0.3388706 0.3388706 0.5035880 0.5035880 0.5561980 0.5561980 0.5682337 0.5682337 0.5852678 0.5852678 0.5984884 0.5984884 0.7293010 0.7293010 0.7666550 0.7666550 0.7738799 0.7738799 0.8061522 0.8061522 0.8407078 0.8407078 0.8476091 0.8476091 0.9273138 0.9273138 1.0638859 1.0638859 1.2245003 1.2245003 1.2880364 1.2880364 1.4183093 1.4183093 1.4738833 1.4738833 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.070, DIAG= 0.080 CPTIME Hsoset= 0.070, Horb= 0.000 K= 0.80000 0.40000 0.00000 45 MATRIX SIZE= 124 WEIGHT=24.00 EIGENVALUES ARE: -2.5521870 -2.5521870 -1.0569212 -1.0569212 -0.6755215 -0.6755215 -0.5815935 -0.5815935 -0.3795270 -0.3795270 -0.2809160 -0.2809160 0.3937441 0.3937441 0.4629210 0.4629210 0.5162808 0.5162808 0.5511818 0.5511818 0.5668754 0.5668754 0.6248708 0.6248708 0.7351172 0.7351172 0.7642798 0.7642798 0.7862590 0.7862590 0.8082310 0.8082310 0.8300953 0.8300953 0.8426411 0.8426411 0.9117247 0.9117247 1.1111561 1.1111561 1.1935405 1.1935405 1.3348935 1.3348935 1.3621809 1.3621809 1.4860965 1.4860965 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.060 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.040, DIAG= 0.060 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.90000 0.50000 -0.10000 46 MATRIX SIZE= 126 WEIGHT=24.00 EIGENVALUES ARE: -2.5519387 -2.5519387 -1.0581255 -1.0581255 -0.6778230 -0.6778230 -0.5886123 -0.5886123 -0.3679458 -0.3679458 -0.2830740 -0.2830740 0.3948410 0.3948410 0.4590132 0.4590132 0.5350566 0.5350566 0.5524943 0.5524943 0.5671891 0.5671891 0.6188855 0.6188855 0.7329792 0.7329792 0.7616227 0.7616227 0.7898872 0.7898872 0.8042983 0.8042983 0.8284561 0.8284561 0.8409443 0.8409443 0.9181287 0.9181287 1.1172559 1.1172559 1.1943795 1.1943795 1.3294961 1.3294961 1.3466413 1.3466413 1.4814362 1.4814362 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= 0.070, DIAG= 0.090 CPTIME Hsoset= 0.070, Horb= 0.000 K= 1.00000 0.40000 0.00000 47 MATRIX SIZE= 126 WEIGHT=12.00 EIGENVALUES ARE: -2.5517866 -2.5517866 -1.0591593 -1.0591593 -0.6797347 -0.6797347 -0.5870768 -0.5870768 -0.3784386 -0.3784386 -0.2717458 -0.2717458 0.3763286 0.3763286 0.4703703 0.4703703 0.5537029 0.5537029 0.5619660 0.5619660 0.5717777 0.5717777 0.6032088 0.6032088 0.7319869 0.7319869 0.7609918 0.7609918 0.7886796 0.7886796 0.8036358 0.8036358 0.8296658 0.8296658 0.8410360 0.8410360 0.9233376 0.9233376 1.1096335 1.1096335 1.2037977 1.2037977 1.3093190 1.3093190 1.3569737 1.3569737 1.4766243 1.4766243 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 47 TOTAL TIME: 13.8400000000000 read: 0.160000000000000 alm: 2.72000000000000 hmsec: 9.77000000000000 write: 1.19000000000000