*********** 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 634 3 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE 0.30 -0.40 0.68 0.92 0.30 0.30 0.30 for lo: 0.30 -0.40 0.68 0.92 -2.18 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 0.4387325072E+00 0.1486121286E+00 -0.6202963192E-01 -0.2742646635E+00 0.3381654682E-01 1 0.1262804293E+00 -0.1395092338E+00 -0.3986495447E+00 -0.4395034317E+00 0.4797002635E+00 2 -0.3461730448E+00 0.2818123240E-03 0.1568489918E+00 0.3208586837E+00 0.7130626244E-01 3 -0.1983271131E+00 0.2543265672E-02 0.5752768102E+00 0.5529716590E+00 0.1266904714E+01 4 0.6047607819E+00 0.7302787240E+00 -0.4984579543E-01 -0.2439159834E+00 0.5510935971E-02 LO COEFFICIENT: l,A,B,C 0 0.60952 4.31107 0.00000 LO COEFFICIENT: l,A,B,C 0 0.13108 0.00000 0.97137 LO COEFFICIENT: l,A,B,C 1 0.97677 0.30941 0.00000 LO COEFFICIENT: l,A,B,C 1 0.58243 0.00000 0.45299 LO COEFFICIENT: l,A,B,C 2 0.86151 1.90140 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93227 0.32140 0.00000 -4.97000000000000 relativistic lo: 1 -0.887500000000083 0.126280429315247 RLO COEFFICIENT: l,A,B,C 1 2.47307 0.00000 -3.31721 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -1.15 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -1.15 0.30 999.00 999.00 0.60 997.00 999.00 999.00 999.00 999.00 999.00 999.00 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.7430848223E+00 0.1280855777E+00 0.1767773008E+00 0.4952048213E+00 0.1655501791E-01 1 0.6510824360E+00 -0.2953050877E+00 -0.2230738427E+00 -0.4988190957E+00 0.2978445688E-01 2 0.1197657856E+01 0.1140232615E+01 -0.6822194448E-01 -0.3911112294E+00 0.1985784239E-02 3 0.1425138244E+01 0.2411482390E+01 -0.4312109390E-01 -0.3470540788E+00 0.6305574972E-03 4 0.1602207587E+01 0.3793382306E+01 -0.3141774720E-01 -0.3181711793E+00 0.2822958585E-03 LO COEFFICIENT: l,A,B,C 0 0.87959 3.69737 0.00000 LO COEFFICIENT: l,A,B,C 0 0.94585 0.00000 -1.87999 LO COEFFICIENT: l,A,B,C 1 0.89310 2.60667 0.00000 Seclr4(Cholesky complete) : 0.740 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.040, DIAG= 0.140 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 104 WEIGHT= 1.00 EIGENVALUES ARE: -2.1836705 -2.1836705 -0.8332970 -0.8332970 -0.1586765 -0.1586765 -0.1476858 -0.1476858 -0.1476858 -0.1476858 0.6811734 0.6811734 0.7024875 0.7024875 0.7024875 0.7024875 0.9555946 0.9555946 1.0254293 1.0254293 1.0254293 1.0254293 1.0541036 1.0541036 1.1072331 1.1072331 1.1422453 1.1422453 1.1446023 1.1446023 1.1446023 1.1446023 1.2476869 1.2476869 1.2476869 1.2476869 1.2674459 1.2674459 1.2725364 1.2725364 1.2725364 1.2725364 1.8991067 1.8991067 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.190 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.040, DIAG= 0.140 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE= 106 WEIGHT= 8.00 EIGENVALUES ARE: -2.1824756 -2.1824756 -0.8369114 -0.8369114 -0.2223479 -0.2223479 -0.1489231 -0.1489231 -0.0827800 -0.0827800 0.6682620 0.6682620 0.6861383 0.6861383 0.6921206 0.6921206 0.9366001 0.9366001 1.0253690 1.0253690 1.0325731 1.0325731 1.0695419 1.0695419 1.1348131 1.1348131 1.1467843 1.1467843 1.1496630 1.1496630 1.1505795 1.1505795 1.2116295 1.2116295 1.2266618 1.2266618 1.2584898 1.2584898 1.3379295 1.3379295 1.3398859 1.3398859 1.9234656 1.9234656 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.460 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.040 CPTIME HAMILT= 0.040, DIAG= 0.130 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE= 104 WEIGHT= 8.00 EIGENVALUES ARE: -2.1791840 -2.1791840 -0.8466558 -0.8466558 -0.2843758 -0.2843758 -0.1522430 -0.1522430 -0.0173044 -0.0173044 0.6247479 0.6247479 0.6586329 0.6586329 0.6656212 0.6656212 0.9189342 0.9189342 1.0251496 1.0251496 1.0320028 1.0320028 1.0971583 1.0971583 1.1402800 1.1402800 1.1474080 1.1474080 1.1591201 1.1591201 1.2140897 1.2140897 1.2214437 1.2214437 1.2317709 1.2317709 1.2693124 1.2693124 1.4311833 1.4311833 1.4412895 1.4412895 1.9971678 1.9971678 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.720 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.050, DIAG= 0.130 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE= 102 WEIGHT= 8.00 EIGENVALUES ARE: -2.1746217 -2.1746217 -0.8604030 -0.8604030 -0.3353832 -0.3353832 -0.1566568 -0.1566568 0.0385682 0.0385682 0.5687107 0.5687107 0.6305981 0.6305981 0.6330334 0.6330334 0.9255288 0.9255288 1.0248425 1.0248425 1.0297232 1.0297232 1.1086165 1.1086165 1.1360468 1.1360468 1.1427033 1.1427033 1.1596937 1.1596937 1.2565071 1.2565071 1.2703249 1.2703249 1.2797506 1.2797506 1.3335151 1.3335151 1.5411362 1.5411362 1.5582561 1.5582561 2.1151885 2.1151885 2.3756345 2.3756345 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 1.980 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.030, DIAG= 0.140 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE= 98 WEIGHT= 8.00 EIGENVALUES ARE: -2.1699807 -2.1699807 -0.8743910 -0.8743910 -0.3726752 -0.3726752 -0.1608749 -0.1608749 0.0813485 0.0813485 0.5180513 0.5180513 0.6037278 0.6037278 0.6058973 0.6058973 0.9545609 0.9545609 1.0245827 1.0245827 1.0283143 1.0283143 1.1092952 1.1092952 1.1285865 1.1285865 1.1474556 1.1474556 1.1596085 1.1596085 1.2680048 1.2680048 1.3104316 1.3104316 1.3323034 1.3323034 1.4533934 1.4533934 1.6585572 1.6585572 1.6802479 1.6802479 2.1814202 2.1814202 2.2995883 2.2995883 2.3793661 2.3793661 2.4252154 2.4252154 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 2.260 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.040, DIAG= 0.090 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE= 98 WEIGHT= 8.00 EIGENVALUES ARE: -2.1665314 -2.1665314 -0.8850459 -0.8850459 -0.3952099 -0.3952099 -0.1639116 -0.1639116 0.1086820 0.1086820 0.4828002 0.4828002 0.5839328 0.5839328 0.5892570 0.5892570 0.9909417 0.9909417 1.0244095 1.0244095 1.0277114 1.0277114 1.1093130 1.1093130 1.1249729 1.1249729 1.1504795 1.1504795 1.1605127 1.1605127 1.2489905 1.2489905 1.3561412 1.3561412 1.3812735 1.3812735 1.5579493 1.5579493 1.7674459 1.7674459 1.7908504 1.7908504 2.0872548 2.0872548 2.2073164 2.2073164 2.2763277 2.2763277 2.4585655 2.4585655 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 2.480 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.040, DIAG= 0.110 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE= 94 WEIGHT= 4.00 EIGENVALUES ARE: -2.1652577 -2.1652577 -0.8885424 -0.8885424 -0.4026184 -0.4026184 -0.1648913 -0.1648913 0.1182287 0.1182287 0.4700558 0.4700558 0.5769956 0.5769956 0.5834286 0.5834286 1.0085888 1.0085888 1.0243583 1.0243583 1.0275653 1.0275653 1.1101038 1.1101038 1.1239311 1.1239311 1.1514554 1.1514554 1.1615702 1.1615702 1.2364990 1.2364990 1.3744583 1.3744583 1.4011766 1.4011766 1.6043699 1.6043699 1.8209771 1.8209771 1.8452703 1.8452703 2.0529559 2.0529559 2.1291683 2.1291683 2.2079361 2.2079361 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 2.720 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.040, DIAG= 0.130 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE= 104 WEIGHT= 6.00 EIGENVALUES ARE: -2.1820786 -2.1820786 -0.8380728 -0.8380728 -0.2290569 -0.2290569 -0.1551905 -0.1551905 -0.0710011 -0.0710011 0.6466069 0.6466069 0.6895043 0.6895043 0.7055506 0.7055506 0.9264040 0.9264040 1.0304246 1.0304246 1.0367235 1.0367235 1.0697081 1.0697081 1.1333273 1.1333273 1.1404256 1.1404256 1.1566715 1.1566715 1.1588905 1.1588905 1.1948218 1.1948218 1.2539625 1.2539625 1.2665457 1.2665457 1.2958447 1.2958447 1.3869890 1.3869890 1.9310853 1.9310853 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 2.980 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.040, DIAG= 0.110 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.1794888 -2.1794888 -0.8454904 -0.8454904 -0.2744641 -0.2744641 -0.1602946 -0.1602946 -0.0240564 -0.0240564 0.6071072 0.6071072 0.6779079 0.6779079 0.6958295 0.6958295 0.9051901 0.9051901 1.0297925 1.0297925 1.0397053 1.0397053 1.0918929 1.0918929 1.1267073 1.1267073 1.1485993 1.1485993 1.1668731 1.1668731 1.1892133 1.1892133 1.2112233 1.2112233 1.2569267 1.2569267 1.2752217 1.2752217 1.3645308 1.3645308 1.4731808 1.4731808 1.9871702 1.9871702 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 3.240 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.040, DIAG= 0.110 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.1753509 -2.1753509 -0.8575227 -0.8575227 -0.3228375 -0.3228375 -0.1649025 -0.1649025 0.0231662 0.0231662 0.5688187 0.5688187 0.6493690 0.6493690 0.6697823 0.6697823 0.9037176 0.9037176 1.0274065 1.0274065 1.0372197 1.0372197 1.1074009 1.1074009 1.1248646 1.1248646 1.1411399 1.1411399 1.1641168 1.1641168 1.2247970 1.2247970 1.2819719 1.2819719 1.2956216 1.2956216 1.3073775 1.3073775 1.4678873 1.4678873 1.5754750 1.5754750 2.0901473 2.0901473 2.4041956 2.4041956 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 3.490 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.120 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.1707312 -2.1707312 -0.8711416 -0.8711416 -0.3620462 -0.3620462 -0.1699368 -0.1699368 0.0607126 0.0607126 0.5354347 0.5354347 0.6189917 0.6189917 0.6397452 0.6397452 0.9269495 0.9269495 1.0266037 1.0266037 1.0338827 1.0338827 1.1084592 1.1084592 1.1231103 1.1231103 1.1426406 1.1426406 1.1594417 1.1594417 1.2556345 1.2556345 1.3053295 1.3053295 1.3466538 1.3466538 1.4194163 1.4194163 1.5889642 1.5889642 1.6813071 1.6813071 2.1902798 2.1902798 2.2740410 2.2740410 2.3802056 2.3802056 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 3.750 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.120 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1668749 -2.1668749 -0.8825716 -0.8825716 -0.3883640 -0.3883640 -0.1742114 -0.1742114 0.0860964 0.0860964 0.5085512 0.5085512 0.5998897 0.5998897 0.6137576 0.6137576 0.9658287 0.9658287 1.0262183 1.0262183 1.0308082 1.0308082 1.1065047 1.1065047 1.1207112 1.1207112 1.1458194 1.1458194 1.1577267 1.1577267 1.2591554 1.2591554 1.3335600 1.3335600 1.3915408 1.3915408 1.5358600 1.5358600 1.7144189 1.7144189 1.7781612 1.7781612 2.0851983 2.0851983 2.2350141 2.2350141 2.3590254 2.3590254 2.4487877 2.4487877 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 4.010 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.120 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1648671 -2.1648671 -0.8885354 -0.8885354 -0.4005664 -0.4005664 -0.1765232 -0.1765232 0.0990641 0.0990641 0.4922097 0.4922097 0.5898158 0.5898158 0.6032283 0.6032283 1.0004570 1.0004570 1.0227437 1.0227437 1.0278286 1.0278286 1.1051116 1.1051116 1.1198403 1.1198403 1.1473941 1.1473941 1.1576689 1.1576689 1.2482856 1.2482856 1.3598697 1.3598697 1.4071571 1.4071571 1.6129143 1.6129143 1.8070736 1.8070736 1.8411945 1.8411945 2.0123785 2.0123785 2.1588735 2.1588735 2.2581789 2.2581789 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 4.270 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.120 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1652903 -2.1652903 -0.8872840 -0.8872840 -0.3983482 -0.3983482 -0.1761573 -0.1761573 0.0990327 0.0990327 0.4914754 0.4914754 0.5838018 0.5838018 0.6143085 0.6143085 0.9969329 0.9969329 1.0227608 1.0227608 1.0262244 1.0262244 1.1047539 1.1047539 1.1212195 1.1212195 1.1471874 1.1471874 1.1571019 1.1571019 1.2535063 1.2535063 1.3629256 1.3629256 1.3868361 1.3868361 1.5927647 1.5927647 1.7970235 1.7970235 1.8246704 1.8246704 2.0247644 2.0247644 2.1954938 2.1954938 2.2692666 2.2692666 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 4.530 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.040, DIAG= 0.120 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.1680207 -2.1680207 -0.8792334 -0.8792334 -0.3817752 -0.3817752 -0.1730621 -0.1730621 0.0847285 0.0847285 0.5088177 0.5088177 0.5888472 0.5888472 0.6372504 0.6372504 0.9602870 0.9602870 1.0215813 1.0215813 1.0316170 1.0316170 1.1061425 1.1061425 1.1242736 1.1242736 1.1455175 1.1455175 1.1560986 1.1560986 1.2709721 1.2709721 1.3268662 1.3268662 1.3522195 1.3522195 1.4964614 1.4964614 1.6937467 1.6937467 1.7442755 1.7442755 2.1141008 2.1141008 2.2882719 2.2882719 2.3822139 2.3822139 2.4296182 2.4296182 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 4.790 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.030, DIAG= 0.130 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.1722731 -2.1722731 -0.8666894 -0.8666894 -0.3514184 -0.3514184 -0.1677951 -0.1677951 0.0553519 0.0553519 0.5426986 0.5426986 0.6053865 0.6053865 0.6653634 0.6653634 0.9259042 0.9259042 1.0199189 1.0199189 1.0360444 1.0360444 1.1088020 1.1088020 1.1277291 1.1277291 1.1439772 1.1439772 1.1560685 1.1560685 1.2703150 1.2703150 1.2786181 1.2786181 1.3096809 1.3096809 1.3826318 1.3826318 1.5689476 1.5689476 1.6391626 1.6391626 2.1738116 2.1738116 2.2752734 2.2752734 2.4761171 2.4761171 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 5.050 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.030, DIAG= 0.130 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.1768667 -2.1768667 -0.8532633 -0.8532633 -0.3092703 -0.3092703 -0.1613242 -0.1613242 0.0120508 0.0120508 0.5879567 0.5879567 0.6308946 0.6308946 0.6899078 0.6899078 0.9107247 0.9107247 1.0199807 1.0199807 1.0393345 1.0393345 1.1062310 1.1062310 1.1291806 1.1291806 1.1485191 1.1485191 1.1587811 1.1587811 1.2195652 1.2195652 1.2450504 1.2450504 1.2789169 1.2789169 1.2887868 1.2887868 1.4541322 1.4541322 1.5286331 1.5286331 2.0523383 2.0523383 2.4444226 2.4444226 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 5.310 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.040, DIAG= 0.130 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE= 106 WEIGHT=12.00 EIGENVALUES ARE: -2.1805824 -2.1805824 -0.8425017 -0.8425017 -0.2608331 -0.2608331 -0.1544207 -0.1544207 -0.0399404 -0.0399404 0.6359028 0.6359028 0.6604308 0.6604308 0.6994139 0.6994139 0.9191300 0.9191300 1.0227207 1.0227207 1.0389213 1.0389213 1.0873287 1.0873287 1.1353705 1.1353705 1.1516389 1.1516389 1.1643104 1.1643104 1.1777802 1.1777802 1.1939457 1.1939457 1.2429525 1.2429525 1.2657829 1.2657829 1.3666452 1.3666452 1.4249031 1.4249031 1.9639119 1.9639119 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 5.560 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.130 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE= 104 WEIGHT= 6.00 EIGENVALUES ARE: -2.1777069 -2.1777069 -0.8501737 -0.8501737 -0.2874647 -0.2874647 -0.1748627 -0.1748627 -0.0110469 -0.0110469 0.5807480 0.5807480 0.6926433 0.6926433 0.7163405 0.7163405 0.8752296 0.8752296 1.0383755 1.0383755 1.0481665 1.0481665 1.0946661 1.0946661 1.1138488 1.1138488 1.1279213 1.1279213 1.1824478 1.1824478 1.2098510 1.2098510 1.2224095 1.2224095 1.2978893 1.2978893 1.2987520 1.2987520 1.3454329 1.3454329 1.5402560 1.5402560 2.0233114 2.0233114 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 5.810 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.120 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.1742813 -2.1742813 -0.8593918 -0.8593918 -0.3179405 -0.3179405 -0.1840679 -0.1840679 0.0062415 0.0062415 0.5686340 0.5686340 0.6856408 0.6856408 0.7104137 0.7104137 0.8608247 0.8608247 1.0386109 1.0386109 1.0469734 1.0469734 1.1030093 1.1030093 1.1114546 1.1114546 1.1210850 1.1210850 1.1824940 1.1824940 1.2210774 1.2210774 1.2775036 1.2775036 1.3323701 1.3323701 1.3448278 1.3448278 1.4097248 1.4097248 1.6195699 1.6195699 2.1059709 2.1059709 2.4015118 2.4015118 2.4927035 2.4927035 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 6.060 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.120 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.1700867 -2.1700867 -0.8708149 -0.8708149 -0.3509623 -0.3509623 -0.1916148 -0.1916148 0.0221022 0.0221022 0.5672633 0.5672633 0.6624828 0.6624828 0.6871676 0.6871676 0.8737524 0.8737524 1.0368271 1.0368271 1.0419981 1.0419981 1.1028561 1.1028561 1.1103200 1.1103200 1.1294926 1.1294926 1.1705290 1.1705290 1.2311729 1.2311729 1.3429538 1.3429538 1.3851526 1.3851526 1.4089597 1.4089597 1.5146352 1.5146352 1.7019941 1.7019941 2.1976453 2.1976453 2.2591990 2.2591990 2.3615942 2.3615942 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 6.300 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.110 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1662377 -2.1662377 -0.8813934 -0.8813934 -0.3773244 -0.3773244 -0.1991658 -0.1991658 0.0368763 0.0368763 0.5630671 0.5630671 0.6415133 0.6415133 0.6620236 0.6620236 0.9106132 0.9106132 1.0341903 1.0341903 1.0372524 1.0372524 1.0991024 1.0991024 1.1117241 1.1117241 1.1347382 1.1347382 1.1607215 1.1607215 1.2434106 1.2434106 1.3572934 1.3572934 1.4357281 1.4357281 1.5103599 1.5103599 1.6397478 1.6397478 1.7837503 1.7837503 2.0668567 2.0668567 2.2421483 2.2421483 2.3751947 2.3751947 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 6.530 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.020, DIAG= 0.120 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1638011 -2.1638011 -0.8881639 -0.8881639 -0.3931007 -0.3931007 -0.2046808 -0.2046808 0.0512292 0.0512292 0.5466791 0.5466791 0.6227808 0.6227808 0.6579830 0.6579830 0.9590769 0.9590769 1.0278122 1.0278122 1.0315589 1.0315589 1.0940138 1.0940138 1.1141387 1.1141387 1.1363731 1.1363731 1.1558818 1.1558818 1.2516724 1.2516724 1.3510432 1.3510432 1.4484512 1.4484512 1.6030182 1.6030182 1.7544803 1.7544803 1.8555281 1.8555281 1.9608408 1.9608408 2.1843198 2.1843198 2.3628852 2.3628852 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 6.760 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.020, DIAG= 0.120 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1634752 -2.1634752 -0.8892141 -0.8892141 -0.3967391 -0.3967391 -0.2057341 -0.2057341 0.0637077 0.0637077 0.5290639 0.5290639 0.6035585 0.6035585 0.6744923 0.6744923 0.9978725 0.9978725 1.0091381 1.0091381 1.0258151 1.0258151 1.0920803 1.0920803 1.1169511 1.1169511 1.1366955 1.1366955 1.1534591 1.1534591 1.2638083 1.2638083 1.3422152 1.3422152 1.4213942 1.4213942 1.6047050 1.6047050 1.8068795 1.8068795 1.8798774 1.8798774 1.9481339 1.9481339 2.2161289 2.2161289 2.3012278 2.3012278 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 7.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.040 CPTIME HAMILT= 0.040, DIAG= 0.120 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.1653555 -2.1653555 -0.8842971 -0.8842971 -0.3879882 -0.3879882 -0.2011300 -0.2011300 0.0701731 0.0701731 0.5209743 0.5209743 0.5929327 0.5929327 0.6947657 0.6947657 0.9679116 0.9679116 1.0199965 1.0199965 1.0260192 1.0260192 1.0954819 1.0954819 1.1210580 1.1210580 1.1365515 1.1365515 1.1515843 1.1515843 1.2847543 1.2847543 1.3336417 1.3336417 1.3683517 1.3683517 1.5195992 1.5195992 1.7711771 1.7711771 1.8191665 1.8191665 2.0109886 2.0109886 2.2776914 2.2776914 2.3999048 2.3999048 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 7.230 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.020, DIAG= 0.130 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.1689004 -2.1689004 -0.8748538 -0.8748538 -0.3679669 -0.3679669 -0.1910801 -0.1910801 0.0648952 0.0648952 0.5276099 0.5276099 0.5938672 0.5938672 0.7091472 0.7091472 0.9316331 0.9316331 1.0169727 1.0169727 1.0364232 1.0364232 1.1014367 1.1014367 1.1262384 1.1262384 1.1372056 1.1372056 1.1501254 1.1501254 1.2923380 1.2923380 1.3075293 1.3075293 1.3219480 1.3219480 1.4268332 1.4268332 1.6589384 1.6589384 1.7249158 1.7249158 2.1236387 2.1236387 2.2677030 2.2677030 2.4595759 2.4595759 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 7.480 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.110 CPTIME Hsoset= 0.030, Horb= 0.000 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE= 100 WEIGHT=12.00 EIGENVALUES ARE: -2.1731159 -2.1731159 -0.8635046 -0.8635046 -0.3398113 -0.3398113 -0.1768625 -0.1768625 0.0442848 0.0442848 0.5508297 0.5508297 0.6070027 0.6070027 0.7091280 0.7091280 0.9111991 0.9111991 1.0163482 1.0163482 1.0411655 1.0411655 1.1087116 1.1087116 1.1257307 1.1257307 1.1435087 1.1435087 1.1512169 1.1512169 1.2545190 1.2545190 1.2759941 1.2759941 1.2974168 1.2974168 1.3552917 1.3552917 1.5358905 1.5358905 1.6280820 1.6280820 2.1495973 2.1495973 2.2740506 2.2740506 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 7.720 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.100 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.040, DIAG= 0.130 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE= 100 WEIGHT= 6.00 EIGENVALUES ARE: -2.1716817 -2.1716817 -0.8653114 -0.8653114 -0.3252674 -0.3252674 -0.2000707 -0.2000707 -0.0137229 -0.0137229 0.5870129 0.5870129 0.7073425 0.7073425 0.7356043 0.7356043 0.8262198 0.8262198 1.0431084 1.0431084 1.0516865 1.0516865 1.0961093 1.0961093 1.1031590 1.1031590 1.1156803 1.1156803 1.1948424 1.1948424 1.2325105 1.2325105 1.2931346 1.2931346 1.3809375 1.3809375 1.3869363 1.3869363 1.4205802 1.4205802 1.6674571 1.6674571 2.1658669 2.1658669 2.3483260 2.3483260 2.4402710 2.4402710 2.4862763 2.4862763 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 7.970 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.030, DIAG= 0.130 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.1682144 -2.1682144 -0.8737850 -0.8737850 -0.3427341 -0.3427341 -0.2116987 -0.2116987 -0.0274989 -0.0274989 0.6131766 0.6131766 0.7090025 0.7090025 0.7327366 0.7327366 0.8204184 0.8204184 1.0426819 1.0426819 1.0484651 1.0484651 1.0942921 1.0942921 1.0998656 1.0998656 1.1232285 1.1232285 1.1894047 1.1894047 1.2308299 1.2308299 1.3483377 1.3483377 1.4370375 1.4370375 1.4432926 1.4432926 1.4789956 1.4789956 1.7181225 1.7181225 2.2044126 2.2044126 2.2686006 2.2686006 2.3369846 2.3369846 2.4370584 2.4370584 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 8.220 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.120 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1647912 -2.1647912 -0.8822815 -0.8822815 -0.3623384 -0.3623384 -0.2246191 -0.2246191 -0.0259404 -0.0259404 0.6246898 0.6246898 0.6989765 0.6989765 0.7195183 0.7195183 0.8453731 0.8453731 1.0392046 1.0392046 1.0442903 1.0442903 1.0921680 1.0921680 1.1029854 1.1029854 1.1283206 1.1283206 1.1738149 1.1738149 1.2308444 1.2308444 1.4047950 1.4047950 1.4780127 1.4780127 1.5070606 1.5070606 1.5671689 1.5671689 1.7868323 1.7868323 2.0468262 2.0468262 2.2475564 2.2475564 2.3630763 2.3630763 2.4746353 2.4746353 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 8.460 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.020, DIAG= 0.120 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1623470 -2.1623470 -0.8884349 -0.8884349 -0.3782982 -0.3782982 -0.2362710 -0.2362710 -0.0099130 -0.0099130 0.6082314 0.6082314 0.6726125 0.6726125 0.7302571 0.7302571 0.8934065 0.8934065 1.0330593 1.0330593 1.0380416 1.0380416 1.0878955 1.0878955 1.1074178 1.1074178 1.1290163 1.1290163 1.1610716 1.1610716 1.2355828 1.2355828 1.3954667 1.3954667 1.5032698 1.5032698 1.5648199 1.5648199 1.6789029 1.6789029 1.8762760 1.8762760 1.9242316 1.9242316 2.2109125 2.2109125 2.3771962 2.3771962 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 8.700 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.030, DIAG= 0.120 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1615727 -2.1615727 -0.8906484 -0.8906484 -0.3876571 -0.3876571 -0.2400592 -0.2400592 0.0141551 0.0141551 0.5804239 0.5804239 0.6415758 0.6415758 0.7470617 0.7470617 0.9510436 0.9510436 1.0177017 1.0177017 1.0289249 1.0289249 1.0841363 1.0841363 1.1114736 1.1114736 1.1279078 1.1279078 1.1540403 1.1540403 1.2473648 1.2473648 1.3616776 1.3616776 1.4758645 1.4758645 1.5857965 1.5857965 1.7648082 1.7648082 1.8681538 1.8681538 1.9753588 1.9753588 2.2348133 2.2348133 2.3335615 2.3335615 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 8.930 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.120 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.020, DIAG= 0.220 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1626929 -2.1626929 -0.8885261 -0.8885261 -0.3887873 -0.3887873 -0.2327748 -0.2327748 0.0395312 0.0395312 0.5532518 0.5532518 0.6147957 0.6147957 0.7536148 0.7536148 0.9845671 0.9845671 1.0000186 1.0000186 1.0229407 1.0229407 1.0854127 1.0854127 1.1157205 1.1157205 1.1283527 1.1283527 1.1503893 1.1503893 1.2734060 1.2734060 1.3344877 1.3344877 1.4208269 1.4208269 1.5291912 1.5291912 1.7951421 1.7951421 1.9127326 1.9127326 1.9658081 1.9658081 2.2494208 2.2494208 2.3969275 2.3969275 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 9.260 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.010, DIAG= 0.120 CPTIME Hsoset= 0.010, Horb= 0.000 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE= 98 WEIGHT=12.00 EIGENVALUES ARE: -2.1653881 -2.1653881 -0.8827882 -0.8827882 -0.3815741 -0.3815741 -0.2151913 -0.2151913 0.0589383 0.0589383 0.5330610 0.5330610 0.5976423 0.5976423 0.7414098 0.7414098 0.9524831 0.9524831 1.0178697 1.0178697 1.0265875 1.0265875 1.0919413 1.0919413 1.1221584 1.1221584 1.1309255 1.1309255 1.1487420 1.1487420 1.3005230 1.3005230 1.3192941 1.3192941 1.3604622 1.3604622 1.4661584 1.4661584 1.7629473 1.7629473 1.8273121 1.8273121 2.0106407 2.0106407 2.2954053 2.2954053 2.4816689 2.4816689 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 9.500 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.020, DIAG= 0.120 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE= 98 WEIGHT= 6.00 EIGENVALUES ARE: -2.1655949 -2.1655949 -0.8790893 -0.8790893 -0.3420671 -0.3420671 -0.2236261 -0.2236261 -0.0719266 -0.0719266 0.6554010 0.6554010 0.7466184 0.7466184 0.7589139 0.7589139 0.7875201 0.7875201 1.0440824 1.0440824 1.0474317 1.0474317 1.0936681 1.0936681 1.0944554 1.0944554 1.1251116 1.1251116 1.1997263 1.1997263 1.2385884 1.2385884 1.3629848 1.3629848 1.4398266 1.4398266 1.5022982 1.5022982 1.5361492 1.5361492 1.7263439 1.7263439 2.1436277 2.1436277 2.2909681 2.2909681 2.3219094 2.3219094 2.3441154 2.3441154 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 9.750 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.040, DIAG= 0.100 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE= 94 WEIGHT=24.00 EIGENVALUES ARE: -2.1629141 -2.1629141 -0.8849811 -0.8849811 -0.3482064 -0.3482064 -0.2379744 -0.2379744 -0.0896457 -0.0896457 0.6718377 0.6718377 0.7524204 0.7524204 0.7769835 0.7769835 0.7927453 0.7927453 1.0418680 1.0418680 1.0454064 1.0454064 1.0928224 1.0928224 1.0977477 1.0977477 1.1280647 1.1280647 1.1927311 1.1927311 1.2343959 1.2343959 1.4108222 1.4108222 1.4934210 1.4934210 1.5340416 1.5340416 1.5761672 1.5761672 1.7665226 1.7665226 2.0136445 2.0136445 2.2460292 2.2460292 2.3090142 2.3090142 2.4646396 2.4646396 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 9.980 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.040, DIAG= 0.100 CPTIME Hsoset= 0.040, Horb= 0.000 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE= 94 WEIGHT=24.00 EIGENVALUES ARE: -2.1608955 -2.1608955 -0.8895837 -0.8895837 -0.3575051 -0.3575051 -0.2584784 -0.2584784 -0.0741680 -0.0741680 0.6580875 0.6580875 0.7272726 0.7272726 0.8023445 0.8023445 0.8271138 0.8271138 1.0365907 1.0365907 1.0429779 1.0429779 1.0905896 1.0905896 1.1019170 1.1019170 1.1280866 1.1280866 1.1753545 1.1753545 1.2300526 1.2300526 1.4542270 1.4542270 1.5150002 1.5150002 1.5657504 1.5657504 1.6065793 1.6065793 1.8509858 1.8509858 1.9160213 1.9160213 2.2352527 2.2352527 2.3247894 2.3247894 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 10.200 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.020, DIAG= 0.120 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1601018 -2.1601018 -0.8918146 -0.8918146 -0.3698249 -0.3698249 -0.2677196 -0.2677196 -0.0402684 -0.0402684 0.6288050 0.6288050 0.6905280 0.6905280 0.8111859 0.8111859 0.8839461 0.8839461 1.0291259 1.0291259 1.0344667 1.0344667 1.0856035 1.0856035 1.1058507 1.1058507 1.1256345 1.1256345 1.1608628 1.1608628 1.2322332 1.2322332 1.4144988 1.4144988 1.5235803 1.5235803 1.5634904 1.5634904 1.6918147 1.6918147 1.8244222 1.8244222 2.0132173 2.0132173 2.2346635 2.2346635 2.3418721 2.3418721 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 10.440 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.110 CPTIME Hsoset= 0.030, Horb= 0.000 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE= 94 WEIGHT=12.00 EIGENVALUES ARE: -2.1607619 -2.1607619 -0.8911612 -0.8911612 -0.3821746 -0.3821746 -0.2575940 -0.2575940 0.0001663 0.0001663 0.5923306 0.5923306 0.6499459 0.6499459 0.7957248 0.7957248 0.9480017 0.9480017 1.0097086 1.0097086 1.0271749 1.0271749 1.0823091 1.0823091 1.1101065 1.1101065 1.1246889 1.1246889 1.1530346 1.1530346 1.2458407 1.2458407 1.3673398 1.3673398 1.4790725 1.4790725 1.5492547 1.5492547 1.7640937 1.7640937 1.8479494 1.8479494 2.0816718 2.0816718 2.1948630 2.1948630 2.3809469 2.3809469 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 10.670 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.100 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE= 94 WEIGHT= 6.00 EIGENVALUES ARE: -2.1611002 -2.1611002 -0.8883411 -0.8883411 -0.3415462 -0.3415462 -0.2399554 -0.2399554 -0.1358892 -0.1358892 0.6963920 0.6963920 0.7630075 0.7630075 0.7781532 0.7781532 0.8284237 0.8284237 1.0415753 1.0415753 1.0466048 1.0466048 1.0966504 1.0966504 1.0969285 1.0969285 1.1300060 1.1300060 1.2024501 1.2024501 1.2415985 1.2415985 1.4156510 1.4156510 1.4785108 1.4785108 1.5940474 1.5940474 1.6298984 1.6298984 1.7362638 1.7362638 1.9396916 1.9396916 2.2397885 2.2397885 2.3054036 2.3054036 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 10.900 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.070 Seclr4(Backtransform) : 0.020 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.030, DIAG= 0.110 CPTIME Hsoset= 0.030, Horb= 0.000 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE= 94 WEIGHT=24.00 EIGENVALUES ARE: -2.1598347 -2.1598347 -0.8909620 -0.8909620 -0.3411238 -0.3411238 -0.2583656 -0.2583656 -0.1329817 -0.1329817 0.6920380 0.6920380 0.7633587 0.7633587 0.7823631 0.7823631 0.8545099 0.8545099 1.0386405 1.0386405 1.0481247 1.0481247 1.0964651 1.0964651 1.0996200 1.0996200 1.1301966 1.1301966 1.1944479 1.1944479 1.2361379 1.2361379 1.4477623 1.4477623 1.5208142 1.5208142 1.5710377 1.5710377 1.6298402 1.6298402 1.8051065 1.8051065 1.8674291 1.8674291 2.2529915 2.2529915 2.3415077 2.3415077 2.4775768 2.4775768 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 11.140 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.080 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.040, DIAG= 0.110 CPTIME Hsoset= 0.040, Horb= 0.000 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE= 96 WEIGHT=12.00 EIGENVALUES ARE: -2.1594658 -2.1594658 -0.8920833 -0.8920833 -0.3495343 -0.3495343 -0.2769700 -0.2769700 -0.0925727 -0.0925727 0.6669646 0.6669646 0.7364150 0.7364150 0.8209480 0.8209480 0.8498516 0.8498516 1.0348365 1.0348365 1.0438134 1.0438134 1.0920229 1.0920229 1.1021061 1.1021061 1.1277227 1.1277227 1.1758409 1.1758409 1.2298254 1.2298254 1.4814492 1.4814492 1.5019191 1.5019191 1.5876158 1.5876158 1.6157242 1.6157242 1.8166602 1.8166602 1.9404695 1.9404695 2.2494192 2.2494192 2.3704129 2.3704129 2.4600916 2.4600916 2.4610640 2.4610640 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 11.370 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.090 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.110 CPTIME Hsoset= 0.020, Horb= 0.000 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE= 94 WEIGHT= 3.00 EIGENVALUES ARE: -2.1594467 -2.1594467 -0.8915695 -0.8915695 -0.3370799 -0.3370799 -0.2457557 -0.2457557 -0.1641105 -0.1641105 0.7062379 0.7062379 0.7546724 0.7546724 0.7855828 0.7855828 0.8729010 0.8729010 1.0392065 1.0392065 1.0511887 1.0511887 1.0988996 1.0988996 1.0996050 1.0996050 1.1315684 1.1315684 1.2035242 1.2035242 1.2428327 1.2428327 1.4336387 1.4336387 1.4926417 1.4926417 1.6276973 1.6276973 1.6620555 1.6620555 1.7455256 1.7455256 1.8398566 1.8398566 2.2707002 2.2707002 2.3867674 2.3867674 2.4402953 2.4402953 2.4421112 2.4421112 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 11.560 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.040 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.050 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.1764777 -2.1764777 -0.8538724 -0.8538724 -0.3067784 -0.3067784 -0.1705281 -0.1705281 0.0077824 0.0077824 0.5752790 0.5752790 0.6575033 0.6575033 0.7059678 0.7059678 0.8898900 0.8898900 1.0285876 1.0285876 1.0435194 1.0435194 1.1048623 1.1048623 1.1193098 1.1193098 1.1368808 1.1368808 1.1698377 1.1698377 1.2156764 1.2156764 1.2456747 1.2456747 1.2944198 1.2944198 1.3043475 1.3043475 1.4164090 1.4164090 1.5593761 1.5593761 2.0571853 2.0571853 2.4455171 2.4455171 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 11.690 Seclr4(Transform to eigenwertproblem) : 0.010 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.010, DIAG= 0.080 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE= 100 WEIGHT=48.00 EIGENVALUES ARE: -2.1723080 -2.1723080 -0.8654843 -0.8654843 -0.3427799 -0.3427799 -0.1804147 -0.1804147 0.0373236 0.0373236 0.5529312 0.5529312 0.6277426 0.6277426 0.6999942 0.6999942 0.8959064 0.8959064 1.0266545 1.0266545 1.0411149 1.0411149 1.1059419 1.1059419 1.1208613 1.1208613 1.1346609 1.1346609 1.1619063 1.1619063 1.2401776 1.2401776 1.3031141 1.3031141 1.3254914 1.3254914 1.3705819 1.3705819 1.5183547 1.5183547 1.6544515 1.6544515 2.1672000 2.1672000 2.2717714 2.2717714 2.4756222 2.4756222 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 11.850 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.020, DIAG= 0.070 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.1680711 -2.1680711 -0.8773067 -0.8773067 -0.3727103 -0.3727103 -0.1890813 -0.1890813 0.0578299 0.0578299 0.5367699 0.5367699 0.6077757 0.6077757 0.6801627 0.6801627 0.9247969 0.9247969 1.0270210 1.0270210 1.0356962 1.0356962 1.1014950 1.1014950 1.1201434 1.1201434 1.1377272 1.1377272 1.1558356 1.1558356 1.2605883 1.2605883 1.3292182 1.3292182 1.3752128 1.3752128 1.4625757 1.4625757 1.6442326 1.6442326 1.7476760 1.7476760 2.1138810 2.1138810 2.2843104 2.2843104 2.3767667 2.3767667 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.000 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.060 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.010, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.1649254 -2.1649254 -0.8861071 -0.8861071 -0.3919180 -0.3919180 -0.1952026 -0.1952026 0.0690112 0.0690112 0.5240172 0.5240172 0.6041687 0.6041687 0.6573614 0.6573614 0.9668239 0.9668239 1.0251597 1.0251597 1.0297664 1.0297664 1.0974234 1.0974234 1.1183346 1.1183346 1.1393606 1.1393606 1.1539515 1.1539515 1.2652004 1.2652004 1.3359110 1.3359110 1.4152637 1.4152637 1.5663105 1.5663105 1.7591223 1.7591223 1.8285794 1.8285794 2.0029955 2.0029955 2.2183968 2.2183968 2.3632476 2.3632476 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.150 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.060 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.010, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.1637645 -2.1637645 -0.8893497 -0.8893497 -0.3984867 -0.3984867 -0.1974255 -0.1974255 0.0724730 0.0724730 0.5188103 0.5188103 0.6073564 0.6073564 0.6454171 0.6454171 0.9992049 0.9992049 1.0101327 1.0101327 1.0301365 1.0301365 1.0951894 1.0951894 1.1176136 1.1176136 1.1398249 1.1398249 1.1537559 1.1537559 1.2613916 1.2613916 1.3383674 1.3383674 1.4305593 1.4305593 1.6217981 1.6217981 1.8067036 1.8067036 1.8638627 1.8638627 1.9583721 1.9583721 2.1868731 2.1868731 2.2923666 2.2923666 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.300 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.060 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.020, DIAG= 0.080 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.1708301 -2.1708301 -0.8681704 -0.8681704 -0.3389719 -0.3389719 -0.1973640 -0.1973640 0.0059497 0.0059497 0.5775338 0.5775338 0.6725353 0.6725353 0.7225429 0.7225429 0.8515929 0.8515929 1.0391039 1.0391039 1.0462190 1.0462190 1.0979938 1.0979938 1.1101523 1.1101523 1.1228405 1.1228405 1.1786907 1.1786907 1.2314084 1.2314084 1.3164153 1.3164153 1.3798672 1.3798672 1.4027424 1.4027424 1.4700590 1.4700590 1.6868114 1.6868114 2.1953307 2.1953307 2.2611082 2.2611082 2.4218907 2.4218907 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.460 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.060 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.060 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.1670186 -2.1670186 -0.8778041 -0.8778041 -0.3617575 -0.3617575 -0.2110613 -0.2110613 0.0095593 0.0095593 0.5873756 0.5873756 0.6524994 0.6524994 0.7214897 0.7214897 0.8693578 0.8693578 1.0375468 1.0375468 1.0414964 1.0414964 1.0937290 1.0937290 1.1107507 1.1107507 1.1289021 1.1289021 1.1663487 1.1663487 1.2400175 1.2400175 1.3635366 1.3635366 1.4237720 1.4237720 1.4573036 1.4573036 1.5807492 1.5807492 1.7613710 1.7613710 2.1063404 2.1063404 2.2780491 2.2780491 2.3703478 2.3703478 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.610 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.020, DIAG= 0.070 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.1638741 -2.1638741 -0.8858326 -0.8858326 -0.3798918 -0.3798918 -0.2232963 -0.2232963 0.0179591 0.0179591 0.5767808 0.5767808 0.6520300 0.6520300 0.7115276 0.7115276 0.9092001 0.9092001 1.0299910 1.0299910 1.0386143 1.0386143 1.0899090 1.0899090 1.1123829 1.1123829 1.1303760 1.1303760 1.1567744 1.1567744 1.2489129 1.2489129 1.3613595 1.3613595 1.4718305 1.4718305 1.5289770 1.5289770 1.6948913 1.6948913 1.8453652 1.8453652 1.9783205 1.9783205 2.2247251 2.2247251 2.3992492 2.3992492 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.760 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.010, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.1622768 -2.1622768 -0.8899674 -0.8899674 -0.3898843 -0.3898843 -0.2298840 -0.2298840 0.0291528 0.0291528 0.5581332 0.5581332 0.6496362 0.6496362 0.7106436 0.7106436 0.9594637 0.9594637 1.0111022 1.0111022 1.0361335 1.0361335 1.0861844 1.0861844 1.1146264 1.1146264 1.1292151 1.1292151 1.1523203 1.1523203 1.2601969 1.2601969 1.3332134 1.3332134 1.4835703 1.4835703 1.5950187 1.5950187 1.7677849 1.7677849 1.8890822 1.8890822 1.9308929 1.9308929 2.2146714 2.2146714 2.3479685 2.3479685 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 12.910 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.010, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.1626857 -2.1626857 -0.8891358 -0.8891358 -0.3902315 -0.3902315 -0.2279594 -0.2279594 0.0399573 0.0399573 0.5467252 0.5467252 0.6318244 0.6318244 0.7228254 0.7228254 0.9754945 0.9754945 1.0031413 1.0031413 1.0323647 1.0323647 1.0863880 1.0863880 1.1172445 1.1172445 1.1288777 1.1288777 1.1504212 1.1504212 1.2789240 1.2789240 1.3131342 1.3131342 1.4575381 1.4575381 1.5648325 1.5648325 1.7862335 1.7862335 1.9027259 1.9027259 1.9421184 1.9421184 2.2316616 2.2316616 2.3561577 2.3561577 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 13.060 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.010, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.1649837 -2.1649837 -0.8836414 -0.8836414 -0.3809539 -0.3809539 -0.2172985 -0.2172985 0.0468092 0.0468092 0.5448346 0.5448346 0.6141172 0.6141172 0.7310586 0.7310586 0.9358085 0.9358085 1.0259405 1.0259405 1.0296339 1.0296339 1.0907265 1.0907265 1.1206943 1.1206943 1.1303570 1.1303570 1.1501773 1.1501773 1.2798760 1.2798760 1.3233971 1.3233971 1.4089422 1.4089422 1.4841007 1.4841007 1.7377925 1.7377925 1.8355326 1.8355326 2.0051241 2.0051241 2.2763181 2.2763181 2.4393314 2.4393314 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 13.220 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.070 CPTIME Hsoset= 0.020, Horb= 0.000 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.1685165 -2.1685165 -0.8750005 -0.8750005 -0.3638674 -0.3638674 -0.2000631 -0.2000631 0.0463824 0.0463824 0.5475563 0.5475563 0.6106550 0.6106550 0.7245583 0.7245583 0.9063816 0.9063816 1.0260178 1.0260178 1.0381678 1.0381678 1.0974475 1.0974475 1.1231757 1.1231757 1.1319702 1.1319702 1.1540047 1.1540047 1.2625942 1.2625942 1.3251446 1.3251446 1.3612916 1.3612916 1.4213374 1.4213374 1.6268891 1.6268891 1.7397787 1.7397787 2.1226888 2.1226888 2.2657107 2.2657107 2.4443528 2.4443528 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 13.370 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.060 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.010, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.1651366 -2.1651366 -0.8807475 -0.8807475 -0.3522650 -0.3522650 -0.2276288 -0.2276288 -0.0459939 -0.0459939 0.6392870 0.6392870 0.7112185 0.7112185 0.7490267 0.7490267 0.8199231 0.8199231 1.0412240 1.0412240 1.0460804 1.0460804 1.0911752 1.0911752 1.1007221 1.1007221 1.1267843 1.1267843 1.1830610 1.1830610 1.2348869 1.2348869 1.3837981 1.3837981 1.4700665 1.4700665 1.5070463 1.5070463 1.5357725 1.5357725 1.7640411 1.7640411 2.0829685 2.0829685 2.2699460 2.2699460 2.3562278 2.3562278 2.4069577 2.4069577 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 13.520 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.010, DIAG= 0.080 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE= 96 WEIGHT=48.00 EIGENVALUES ARE: -2.1624172 -2.1624172 -0.8869423 -0.8869423 -0.3629537 -0.3629537 -0.2477177 -0.2477177 -0.0419365 -0.0419365 0.6314781 0.6314781 0.7092499 0.7092499 0.7657244 0.7657244 0.8475287 0.8475287 1.0342236 1.0342236 1.0442139 1.0442139 1.0893235 1.0893235 1.1039740 1.1039740 1.1279997 1.1279997 1.1686166 1.1686166 1.2376406 1.2376406 1.4115919 1.4115919 1.4841211 1.4841211 1.5540083 1.5540083 1.6227602 1.6227602 1.8424140 1.8424140 1.9599529 1.9599529 2.2295856 2.2295856 2.3466331 2.3466331 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 13.680 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.070 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.1608064 -2.1608064 -0.8907728 -0.8907728 -0.3727048 -0.3727048 -0.2619451 -0.2619451 -0.0224906 -0.0224906 0.6043394 0.6043394 0.6979717 0.6979717 0.7809963 0.7809963 0.8962199 0.8962199 1.0195494 1.0195494 1.0414365 1.0414365 1.0861943 1.0861943 1.1077441 1.1077441 1.1257021 1.1257021 1.1569782 1.1569782 1.2424850 1.2424850 1.3768705 1.3768705 1.5264056 1.5264056 1.5698384 1.5698384 1.7042292 1.7042292 1.8545274 1.8545274 1.9641892 1.9641892 2.2270910 2.2270910 2.3441789 2.3441789 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 13.830 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.060 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE= 96 WEIGHT=48.00 EIGENVALUES ARE: -2.1607619 -2.1607619 -0.8912462 -0.8912462 -0.3805921 -0.3805921 -0.2608236 -0.2608236 0.0028826 0.0028826 0.5774180 0.5774180 0.6725435 0.6725435 0.7851656 0.7851656 0.9538656 0.9538656 0.9935597 0.9935597 1.0367895 1.0367895 1.0833099 1.0833099 1.1122963 1.1122963 1.1229873 1.1229873 1.1508520 1.1508520 1.2572215 1.2572215 1.3355331 1.3355331 1.5105247 1.5105247 1.5600213 1.5600213 1.7544433 1.7544433 1.8556314 1.8556314 2.0382014 2.0382014 2.2162400 2.2162400 2.3535498 2.3535498 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 13.980 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.060 CPTIME Hsoset= 0.020, Horb= 0.000 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1622991 -2.1622991 -0.8886367 -0.8886367 -0.3839642 -0.3839642 -0.2440446 -0.2440446 0.0275633 0.0275633 0.5572870 0.5572870 0.6407230 0.6407230 0.7690909 0.7690909 0.9607470 0.9607470 1.0018142 1.0018142 1.0319943 1.0319943 1.0841828 1.0841828 1.1175574 1.1175574 1.1240249 1.1240249 1.1486311 1.1486311 1.2866508 1.2866508 1.3069642 1.3069642 1.4597846 1.4597846 1.5161929 1.5161929 1.7777353 1.7777353 1.9044571 1.9044571 1.9797056 1.9797056 2.2335429 2.2335429 2.4106999 2.4106999 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 14.120 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.010, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE= 94 WEIGHT=24.00 EIGENVALUES ARE: -2.1609401 -2.1609401 -0.8890197 -0.8890197 -0.3478607 -0.3478607 -0.2575746 -0.2575746 -0.0989415 -0.0989415 0.6738345 0.6738345 0.7490414 0.7490414 0.7993581 0.7993581 0.8192341 0.8192341 1.0377021 1.0377021 1.0459730 1.0459730 1.0937984 1.0937984 1.0994490 1.0994490 1.1289247 1.1289247 1.1852979 1.1852979 1.2362882 1.2362882 1.4360324 1.4360324 1.5118294 1.5118294 1.5580566 1.5580566 1.6129466 1.6129466 1.8139338 1.8139338 1.9239174 1.9239174 2.2341738 2.2341738 2.3146841 2.3146841 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 14.270 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.060 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE= 96 WEIGHT=48.00 EIGENVALUES ARE: -2.1597524 -2.1597524 -0.8916129 -0.8916129 -0.3505332 -0.3505332 -0.2816079 -0.2816079 -0.0753615 -0.0753615 0.6496897 0.6496897 0.7355628 0.7355628 0.8340325 0.8340325 0.8389416 0.8389416 1.0286915 1.0286915 1.0456429 1.0456429 1.0924019 1.0924019 1.1017456 1.1017456 1.1270899 1.1270899 1.1696149 1.1696149 1.2365030 1.2365030 1.4398725 1.4398725 1.4905023 1.4905023 1.6152590 1.6152590 1.6357531 1.6357531 1.8274177 1.8274177 1.9423912 1.9423912 2.2334321 2.2334321 2.3477985 2.3477985 2.4693156 2.4693156 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 14.420 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.070 CPTIME Hsoset= 0.020, Horb= 0.000 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1596848 -2.1596848 -0.8922993 -0.8922993 -0.3638427 -0.3638427 -0.2830004 -0.2830004 -0.0376621 -0.0376621 0.6139334 0.6139334 0.7102077 0.7102077 0.8262643 0.8262643 0.8917073 0.8917073 1.0133030 1.0133030 1.0418448 1.0418448 1.0872491 1.0872491 1.1060150 1.1060150 1.1238111 1.1238111 1.1569100 1.1569100 1.2405630 1.2405630 1.3825104 1.3825104 1.5210876 1.5210876 1.5887723 1.5887723 1.6978480 1.6978480 1.8194200 1.8194200 2.0443759 2.0443759 2.2076970 2.2076970 2.3685353 2.3685353 2.4602469 2.4602469 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 14.570 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.010, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE= 94 WEIGHT=12.00 EIGENVALUES ARE: -2.1593981 -2.1593981 -0.8918700 -0.8918700 -0.3395849 -0.3395849 -0.2744499 -0.2744499 -0.1195675 -0.1195675 0.6827061 0.6827061 0.7558100 0.7558100 0.7967990 0.7967990 0.8625892 0.8625892 1.0355571 1.0355571 1.0487741 1.0487741 1.0976870 1.0976870 1.0988118 1.0988118 1.1294746 1.1294746 1.1860636 1.1860636 1.2368901 1.2368901 1.4561308 1.4561308 1.5196007 1.5196007 1.5632643 1.5632643 1.6474987 1.6474987 1.8256679 1.8256679 1.8640256 1.8640256 2.2579398 2.2579398 2.3790968 2.3790968 2.4332222 2.4332222 2.4648852 2.4648852 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 14.720 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.040 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.030 CPTIME HAMILT= 0.020, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1639107 -2.1639107 -0.8846104 -0.8846104 -0.3713859 -0.3713859 -0.2353618 -0.2353618 0.0047857 0.0047857 0.5863100 0.5863100 0.6612074 0.6612074 0.7520360 0.7520360 0.8880814 0.8880814 1.0302797 1.0302797 1.0403415 1.0403415 1.0875850 1.0875850 1.1126778 1.1126778 1.1280430 1.1280430 1.1565906 1.1565906 1.2546152 1.2546152 1.3598373 1.3598373 1.4554850 1.4554850 1.4986097 1.4986097 1.6796750 1.6796750 1.8454061 1.8454061 1.9925526 1.9925526 2.2535137 2.2535137 2.4029329 2.4029329 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 14.870 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.040 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.020, DIAG= 0.060 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.1616096 -2.1616096 -0.8895676 -0.8895676 -0.3771943 -0.3771943 -0.2559710 -0.2559710 0.0049366 0.0049366 0.5728609 0.5728609 0.6835993 0.6835993 0.7676808 0.7676808 0.9249683 0.9249683 1.0089184 1.0089184 1.0413685 1.0413685 1.0850718 1.0850718 1.1142502 1.1142502 1.1235605 1.1235605 1.1503749 1.1503749 1.2681655 1.2681655 1.3255241 1.3255241 1.5035736 1.5035736 1.5472546 1.5472546 1.7407949 1.7407949 1.8828340 1.8828340 1.9676933 1.9676933 2.2163193 2.2163193 2.3700543 2.3700543 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 15.010 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.010, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1607619 -2.1607619 -0.8912749 -0.8912749 -0.3789354 -0.3789354 -0.2640821 -0.2640821 0.0055787 0.0055787 0.5669788 0.5669788 0.6938960 0.6938960 0.7713866 0.7713866 0.9667620 0.9667620 0.9747944 0.9747944 1.0419841 1.0419841 1.0842909 1.0842909 1.1168192 1.1168192 1.1189715 1.1189715 1.1487961 1.1487961 1.2821716 1.2821716 1.2970061 1.2970061 1.5326609 1.5326609 1.5746788 1.5746788 1.7469414 1.7469414 1.8619826 1.8619826 1.9993130 1.9993130 2.2300804 2.2300804 2.3364190 2.3364190 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 15.160 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.020 CPTIME HAMILT= 0.020, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.1605363 -2.1605363 -0.8905336 -0.8905336 -0.3603694 -0.3603694 -0.2777996 -0.2777996 -0.0368101 -0.0368101 0.6112585 0.6112585 0.7235916 0.7235916 0.8048822 0.8048822 0.8739016 0.8739016 1.0182723 1.0182723 1.0455727 1.0455727 1.0895460 1.0895460 1.1054352 1.1054352 1.1255604 1.1255604 1.1579564 1.1579564 1.2496737 1.2496737 1.3764506 1.3764506 1.4878426 1.4878426 1.6042295 1.6042295 1.6837927 1.6837927 1.8514861 1.8514861 1.9664289 1.9664289 2.2076716 2.2076716 2.3450379 2.3450379 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 15.310 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.060 CPTIME Hsoset= 0.020, Horb= 0.000 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE= 96 WEIGHT=48.00 EIGENVALUES ARE: -2.1596700 -2.1596700 -0.8922274 -0.8922274 -0.3588424 -0.3588424 -0.2964067 -0.2964067 -0.0221452 -0.0221452 0.5889108 0.5889108 0.7273208 0.7273208 0.8210538 0.8210538 0.9173002 0.9173002 0.9900696 0.9900696 1.0461540 1.0461540 1.0894417 1.0894417 1.1081898 1.1081898 1.1208110 1.1208110 1.1502481 1.1502481 1.2625026 1.2625026 1.3290488 1.3290488 1.5119043 1.5119043 1.6228508 1.6228508 1.7086361 1.7086361 1.8372437 1.8372437 2.0347771 2.0347771 2.1948484 2.1948484 2.3610192 2.3610192 2.4535813 2.4535813 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 15.450 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.010, DIAG= 0.070 CPTIME Hsoset= 0.010, Horb= 0.000 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE= 94 WEIGHT=24.00 EIGENVALUES ARE: -2.1600643 -2.1600643 -0.8917215 -0.8917215 -0.3677979 -0.3677979 -0.2855711 -0.2855711 -0.0073004 -0.0073004 0.5750341 0.5750341 0.7130652 0.7130652 0.8078962 0.8078962 0.9538068 0.9538068 0.9692120 0.9692120 1.0443428 1.0443428 1.0866870 1.0866870 1.1138623 1.1138623 1.1175311 1.1175311 1.1478324 1.1478324 1.2850729 1.2850729 1.2948965 1.2948965 1.5157815 1.5157815 1.5964940 1.5964940 1.7282803 1.7282803 1.8516889 1.8516889 2.0566395 2.0566395 2.1794783 2.1794783 2.3663232 2.3663232 2.4837601 2.4837601 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 15.610 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.070 CPTIME Hsoset= 0.020, Horb= 0.000 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE= 96 WEIGHT=12.00 EIGENVALUES ARE: -2.1593009 -2.1593009 -0.8924636 -0.8924636 -0.3425611 -0.3425611 -0.3076646 -0.3076646 -0.0523479 -0.0523479 0.6203228 0.6203228 0.7396287 0.7396287 0.8444530 0.8444530 0.8690014 0.8690014 1.0116421 1.0116421 1.0478301 1.0478301 1.0943076 1.0943076 1.1015868 1.1015868 1.1244334 1.1244334 1.1583778 1.1583778 1.2481783 1.2481783 1.3821445 1.3821445 1.4878968 1.4878968 1.6506342 1.6506342 1.6738240 1.6738240 1.8174339 1.8174339 1.9919700 1.9919700 2.2135967 2.2135967 2.3784837 2.3784837 2.4179506 2.4179506 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 15.760 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.050 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.020, DIAG= 0.060 CPTIME Hsoset= 0.020, Horb= 0.000 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE= 94 WEIGHT= 6.00 EIGENVALUES ARE: -2.1592522 -2.1592522 -0.8925811 -0.8925811 -0.3415954 -0.3415954 -0.3222087 -0.3222087 -0.0202541 -0.0202541 0.5824705 0.5824705 0.7391838 0.7391838 0.8358404 0.8358404 0.9481747 0.9481747 0.9553686 0.9553686 1.0482729 1.0482729 1.0927548 1.0927548 1.1077671 1.1077671 1.1180851 1.1180851 1.1472620 1.1472620 1.2900965 1.2900965 1.2904589 1.2904589 1.5032574 1.5032574 1.6532112 1.6532112 1.7013187 1.7013187 1.8405162 1.8405162 2.0559422 2.0559422 2.1755329 2.1755329 2.3807730 2.3807730 2.4105866 2.4105866 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 72 TOTAL TIME: 15.8400000000000 read: 0.260000000000002 alm: 4.62000000000000 hmsec: 9.03000000000000 write: 1.85000000000000