*********** 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 287 3 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE 0.30 -0.53 0.59 0.63 0.30 0.30 0.30 for lo: 0.30 -0.53 0.59 0.64 -2.67 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 0.5638714233E+00 0.3487773317E+00 -0.8814000205E-02 -0.2914852978E+00 0.3796232656E-01 1 0.1993173106E+00 -0.2838744368E+00 -0.2828625628E+00 -0.4063897405E+00 0.1339839224E+00 2 -0.4718753484E+00 0.6696418146E-03 0.1276509945E+00 0.3416472382E+00 0.2547416782E-01 3 -0.2602835251E+00 0.2334370232E-02 0.4952841945E+00 0.6153802905E+00 0.5151287201E+00 4 0.7747111434E+00 0.1048602049E+01 -0.5020389539E-01 -0.2761425922E+00 0.3408184278E-02 LO COEFFICIENT: l,A,B,C 0 0.07997 5.11600 0.00000 LO COEFFICIENT: l,A,B,C 0 0.19600 0.00000 0.92497 LO COEFFICIENT: l,A,B,C 1 0.96831 0.68231 0.00000 LO COEFFICIENT: l,A,B,C 1 0.21523 0.00000 0.79428 LO COEFFICIENT: l,A,B,C 2 0.86127 3.18377 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93566 0.49171 0.00000 -4.97000000000000 relativistic lo: 1 -1.19250000000008 0.199317310643137 RLO COEFFICIENT: l,A,B,C 1 3.07768 0.00000 -3.83814 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -0.13 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -0.13 0.30 999.00 999.00 0.50 997.00 999.00 999.00 999.00 999.00 999.00 999.00 L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.2334348629E+00 0.2732832318E+00 0.3755730816E+00 0.4454074637E+00 0.2069016254E+00 1 0.4124476402E+00 -0.6807354931E-01 -0.2933999415E+00 -0.4525306272E+00 0.1426032872E+00 2 0.7667368860E+00 0.5993836420E+00 -0.7489566533E-01 -0.3280164054E+00 0.6172324392E-02 3 0.8983219630E+00 0.1157360605E+01 -0.4854689573E-01 -0.2925379508E+00 0.2048121560E-02 4 0.1003539769E+01 0.1770488544E+01 -0.3586718620E-01 -0.2691517107E+00 0.9444084497E-03 LO COEFFICIENT: l,A,B,C 0 0.96228 0.59810 0.00000 LO COEFFICIENT: l,A,B,C 0 0.08704 0.00000 0.91687 LO COEFFICIENT: l,A,B,C 1 0.88326 1.24165 0.00000 Seclr4(Cholesky complete) : 0.060 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 114 WEIGHT= 1.00 EIGENVALUES ARE: -2.6373224 -2.6373224 -1.1524833 -1.1524833 -0.3208129 -0.3208129 -0.3208129 -0.3208129 -0.1826025 -0.1826025 0.6679079 0.6679079 0.6679079 0.6679079 0.6680892 0.6680892 0.8051387 0.8051387 0.9101222 0.9101222 0.9101222 0.9101222 0.9184688 0.9184688 1.0065661 1.0065661 1.0102979 1.0102979 1.0102979 1.0102979 1.0310585 1.0310585 1.0310585 1.0310585 1.0414189 1.0414189 1.0535329 1.0535329 1.2280944 1.2280944 1.2280944 1.2280944 1.7117280 1.7117280 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.070 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.10000 0.10000 -0.10000 2 MATRIX SIZE= 112 WEIGHT= 8.00 EIGENVALUES ARE: -2.6366466 -2.6366466 -1.1546526 -1.1546526 -0.3516140 -0.3516140 -0.3220626 -0.3220626 -0.1482014 -0.1482014 0.6418872 0.6418872 0.6608532 0.6608532 0.6611945 0.6611945 0.8037088 0.8037088 0.8936330 0.8936330 0.8947566 0.8947566 0.9134970 0.9134970 0.9771939 0.9771939 0.9933015 0.9933015 1.0087401 1.0087401 1.0427219 1.0427219 1.0527004 1.0527004 1.0716345 1.0716345 1.0982387 1.0982387 1.2782619 1.2782619 1.2820220 1.2820220 1.7545233 1.7545233 2.4794801 2.4794801 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.080 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.20000 0.20000 -0.20000 3 MATRIX SIZE= 112 WEIGHT= 8.00 EIGENVALUES ARE: -2.6348709 -2.6348709 -1.1603739 -1.1603739 -0.4031420 -0.4031420 -0.3254118 -0.3254118 -0.0871559 -0.0871559 0.5828806 0.5828806 0.6419856 0.6419856 0.6433688 0.6433688 0.8038255 0.8038255 0.8658964 0.8658964 0.8670031 0.8670031 0.9094889 0.9094889 0.9516391 0.9516391 0.9581540 0.9581540 0.9765886 0.9765886 1.1026267 1.1026267 1.1201576 1.1201576 1.1410065 1.1410065 1.1782479 1.1782479 1.3851125 1.3851125 1.3963154 1.3963154 1.8719900 1.8719900 2.2555489 2.2555489 2.4256802 2.4256802 2.4743232 2.4743232 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.110 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.30000 0.30000 -0.30000 4 MATRIX SIZE= 110 WEIGHT= 8.00 EIGENVALUES ARE: -2.6326626 -2.6326626 -1.1674997 -1.1674997 -0.4466857 -0.4466857 -0.3294540 -0.3294540 -0.0310803 -0.0310803 0.5196550 0.5196550 0.6184250 0.6184250 0.6218239 0.6218239 0.8105047 0.8105047 0.8435625 0.8435625 0.8479265 0.8479265 0.9062233 0.9062233 0.9360349 0.9360349 0.9402187 0.9402187 0.9558249 0.9558249 1.1547014 1.1547014 1.2037434 1.2037434 1.2247992 1.2247992 1.2801969 1.2801969 1.5103877 1.5103877 1.5288313 1.5288313 1.9743872 1.9743872 2.1224043 2.1224043 2.2260925 2.2260925 2.2660417 2.2660417 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.130 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.40000 0.40000 -0.40000 5 MATRIX SIZE= 110 WEIGHT= 8.00 EIGENVALUES ARE: -2.6308648 -2.6308648 -1.1733088 -1.1733088 -0.4745686 -0.4745686 -0.3326489 -0.3326489 0.0079986 0.0079986 0.4723120 0.4723120 0.5996044 0.5996044 0.6049823 0.6049823 0.8193283 0.8193283 0.8305170 0.8305170 0.8382717 0.8382717 0.9054856 0.9054856 0.9253645 0.9253645 0.9368104 0.9368104 0.9469114 0.9469114 1.1916483 1.1916483 1.2797850 1.2797850 1.3049791 1.3049791 1.3709802 1.3709802 1.6322683 1.6322683 1.6556867 1.6556867 1.8840486 1.8840486 2.0127489 2.0127489 2.0833405 2.0833405 2.2874289 2.2874289 2.4864635 2.4864635 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.150 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.50000 0.50000 -0.50000 6 MATRIX SIZE= 106 WEIGHT= 4.00 EIGENVALUES ARE: -2.6301755 -2.6301755 -1.1755362 -1.1755362 -0.4840509 -0.4840509 -0.3338440 -0.3338440 0.0222335 0.0222335 0.4546403 0.4546403 0.5925395 0.5925395 0.5987069 0.5987069 0.8228005 0.8228005 0.8263342 0.8263342 0.8355609 0.8355609 0.9059580 0.9059580 0.9222556 0.9222556 0.9362342 0.9362342 0.9448776 0.9448776 1.2073147 1.2073147 1.3126779 1.3126779 1.3417068 1.3417068 1.4069029 1.4069029 1.7001528 1.7001528 1.7255712 1.7255712 1.8516476 1.8516476 1.9098536 1.9098536 1.9921762 1.9921762 2.3237929 2.3237929 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.170 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.20000 0.00000 0.00000 7 MATRIX SIZE= 112 WEIGHT= 6.00 EIGENVALUES ARE: -2.6364262 -2.6364262 -1.1553429 -1.1553429 -0.3550645 -0.3550645 -0.3269184 -0.3269184 -0.1406112 -0.1406112 0.6204504 0.6204504 0.6685818 0.6685818 0.6701793 0.6701793 0.8026843 0.8026843 0.8823302 0.8823302 0.9026817 0.9026817 0.9101050 0.9101050 0.9849595 0.9849595 0.9922889 0.9922889 1.0034647 1.0034647 1.0137223 1.0137223 1.0548122 1.0548122 1.1008687 1.1008687 1.1144397 1.1144397 1.2452531 1.2452531 1.3372914 1.3372914 1.7674771 1.7674771 2.4627910 2.4627910 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.200 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.30000 0.10000 -0.10000 8 MATRIX SIZE= 110 WEIGHT=24.00 EIGENVALUES ARE: -2.6350293 -2.6350293 -1.1597885 -1.1597885 -0.3929333 -0.3929333 -0.3312711 -0.3312711 -0.0977771 -0.0977771 0.5796249 0.5796249 0.6570059 0.6570059 0.6644762 0.6644762 0.8012419 0.8012419 0.8620978 0.8620978 0.8801112 0.8801112 0.9092946 0.9092946 0.9569431 0.9569431 0.9624938 0.9624938 0.9880898 0.9880898 1.0374861 1.0374861 1.1193272 1.1193272 1.1602864 1.1602864 1.1757157 1.1757157 1.3088568 1.3088568 1.4385781 1.4385781 1.8582707 1.8582707 2.2819341 2.2819341 2.4137253 2.4137253 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.220 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.40000 0.20000 -0.20000 9 MATRIX SIZE= 110 WEIGHT=24.00 EIGENVALUES ARE: -2.6329796 -2.6329796 -1.1663230 -1.1663230 -0.4344579 -0.4344579 -0.3357781 -0.3357781 -0.0505887 -0.0505887 0.5377488 0.5377488 0.6311179 0.6311179 0.6475072 0.6475072 0.8061424 0.8061424 0.8445430 0.8445430 0.8559780 0.8559780 0.9072454 0.9072454 0.9358410 0.9358410 0.9435543 0.9435543 0.9638885 0.9638885 1.0820978 1.0820978 1.2176225 1.2176225 1.2384862 1.2384862 1.2509991 1.2509991 1.4253913 1.4253913 1.5487387 1.5487387 1.9814599 1.9814599 2.1033872 2.1033872 2.2286298 2.2286298 2.4233910 2.4233910 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.240 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.50000 0.30000 -0.30000 10 MATRIX SIZE= 108 WEIGHT=24.00 EIGENVALUES ARE: -2.6310556 -2.6310556 -1.1724521 -1.1724521 -0.4650497 -0.4650497 -0.3401244 -0.3401244 -0.0140995 -0.0140995 0.5010580 0.5010580 0.6116525 0.6116525 0.6266087 0.6266087 0.8163814 0.8163814 0.8328376 0.8328376 0.8411476 0.8411476 0.9056819 0.9056819 0.9253486 0.9253486 0.9360416 0.9360416 0.9495438 0.9495438 1.1366383 1.1366383 1.2648464 1.2648464 1.3160877 1.3160877 1.3643398 1.3643398 1.5608012 1.5608012 1.6465055 1.6465055 1.8875992 1.8875992 2.0485932 2.0485932 2.1627402 2.1627402 2.3039118 2.3039118 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.260 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.60000 0.40000 -0.40000 11 MATRIX SIZE= 106 WEIGHT=24.00 EIGENVALUES ARE: -2.6299998 -2.6299998 -1.1758242 -1.1758242 -0.4798450 -0.4798450 -0.3426130 -0.3426130 0.0050851 0.0050851 0.4787503 0.4787503 0.6030187 0.6030187 0.6147384 0.6147384 0.8230522 0.8230522 0.8268877 0.8268877 0.8359113 0.8359113 0.9057767 0.9057767 0.9213962 0.9213962 0.9344840 0.9344840 0.9443771 0.9443771 1.1913428 1.1913428 1.2707247 1.2707247 1.3425447 1.3425447 1.4536672 1.4536672 1.6768859 1.6768859 1.7122294 1.7122294 1.8012173 1.8012173 1.9513687 1.9513687 2.0541167 2.0541167 2.3524481 2.3524481 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.280 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.70000 0.50000 -0.50000 12 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6302247 -2.6302247 -1.1751111 -1.1751111 -0.4770837 -0.4770837 -0.3421287 -0.3421287 0.0036048 0.0036048 0.4793803 0.4793803 0.5983966 0.5983966 0.6236006 0.6236006 0.8221110 0.8221110 0.8276822 0.8276822 0.8371980 0.8371980 0.9056348 0.9056348 0.9224980 0.9224980 0.9349913 0.9349913 0.9444781 0.9444781 1.1969738 1.1969738 1.2739141 1.2739141 1.3020948 1.3020948 1.4361516 1.4361516 1.6568916 1.6568916 1.7009521 1.7009521 1.8208371 1.8208371 1.9918678 1.9918678 2.0713877 2.0713877 2.3434532 2.3434532 2.4997227 2.4997227 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.310 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.80000 0.60000 -0.60000 13 MATRIX SIZE= 108 WEIGHT=24.00 EIGENVALUES ARE: -2.6316422 -2.6316422 -1.1706097 -1.1706097 -0.4572703 -0.4572703 -0.3387088 -0.3387088 -0.0194726 -0.0194726 0.5049473 0.5049473 0.6043335 0.6043335 0.6430792 0.6430792 0.8139249 0.8139249 0.8353038 0.8353038 0.8455120 0.8455120 0.9058461 0.9058461 0.9288365 0.9288365 0.9383486 0.9383486 0.9503492 0.9503492 1.1571328 1.1571328 1.2175147 1.2175147 1.2693138 1.2693138 1.3344042 1.3344042 1.5367198 1.5367198 1.6161714 1.6161714 1.9228586 1.9228586 2.0848210 2.0848210 2.2171670 2.2171670 2.2858371 2.2858371 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.330 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.70000 -0.70000 14 MATRIX SIZE= 110 WEIGHT=24.00 EIGENVALUES ARE: -2.6337002 -2.6337002 -1.1640594 -1.1640594 -0.4231396 -0.4231396 -0.3331493 -0.3331493 -0.0608557 -0.0608557 0.5496412 0.5496412 0.6207782 0.6207782 0.6623206 0.6623206 0.8050998 0.8050998 0.8494323 0.8494323 0.8625011 0.8625011 0.9080485 0.9080485 0.9412915 0.9412915 0.9507231 0.9507231 0.9646032 0.9646032 1.1181603 1.1181603 1.1361572 1.1361572 1.1977151 1.1977151 1.2316269 1.2316269 1.4137376 1.4137376 1.4988036 1.4988036 1.9486442 1.9486442 2.1189018 2.1189018 2.3438080 2.3438080 2.4796839 2.4796839 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.350 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.80000 -0.80000 15 MATRIX SIZE= 108 WEIGHT=12.00 EIGENVALUES ARE: -2.6356088 -2.6356088 -1.1579705 -1.1579705 -0.3819596 -0.3819596 -0.3267609 -0.3267609 -0.1109746 -0.1109746 0.6017900 0.6017900 0.6423663 0.6423663 0.6698394 0.6698394 0.8025165 0.8025165 0.8706152 0.8706152 0.8839308 0.8839308 0.9106979 0.9106979 0.9617357 0.9617357 0.9724768 0.9724768 0.9856031 0.9856031 1.0690375 1.0690375 1.0980325 1.0980325 1.1038389 1.1038389 1.1499428 1.1499428 1.3149878 1.3149878 1.3786760 1.3786760 1.8215863 1.8215863 2.3231173 2.3231173 2.4943537 2.4943537 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.370 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.40000 0.00000 0.00000 16 MATRIX SIZE= 112 WEIGHT= 6.00 EIGENVALUES ARE: -2.6341161 -2.6341161 -1.1625548 -1.1625548 -0.4018395 -0.4018395 -0.3425353 -0.3425353 -0.0905789 -0.0905789 0.5636241 0.5636241 0.6729505 0.6729505 0.6785653 0.6785653 0.7962252 0.7962252 0.8524854 0.8524854 0.8765555 0.8765555 0.9068700 0.9068700 0.9473689 0.9473689 0.9656997 0.9656997 0.9816648 0.9816648 1.0147980 1.0147980 1.1242391 1.1242391 1.2191757 1.2191757 1.2357569 1.2357569 1.2932227 1.2932227 1.5158295 1.5158295 1.9150686 1.9150686 2.2316264 2.2316264 2.3670116 2.3670116 2.3996918 2.3996918 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.400 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.50000 0.10000 -0.10000 17 MATRIX SIZE= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.6324735 -2.6324735 -1.1676075 -1.1676075 -0.4266843 -0.4266843 -0.3501368 -0.3501368 -0.0744200 -0.0744200 0.5588495 0.5588495 0.6646974 0.6646974 0.6757216 0.6757216 0.7967466 0.7967466 0.8418432 0.8418432 0.8590002 0.8590002 0.9064210 0.9064210 0.9328107 0.9328107 0.9432304 0.9432304 0.9774825 0.9774825 1.0214972 1.0214972 1.1987358 1.1987358 1.2859108 1.2859108 1.3063065 1.3063065 1.3616109 1.3616109 1.5909842 1.5909842 2.0196939 2.0196939 2.0784573 2.0784573 2.2169707 2.2169707 2.3531990 2.3531990 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.420 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.60000 0.20000 -0.20000 18 MATRIX SIZE= 108 WEIGHT=24.00 EIGENVALUES ARE: -2.6307241 -2.6307241 -1.1730004 -1.1730004 -0.4516481 -0.4516481 -0.3573126 -0.3573126 -0.0558181 -0.0558181 0.5558515 0.5558515 0.6439467 0.6439467 0.6634915 0.6634915 0.8081511 0.8081511 0.8339295 0.8339295 0.8434104 0.8434104 0.9060742 0.9060742 0.9224843 0.9224843 0.9320013 0.9320013 0.9599195 0.9599195 1.0510688 1.0510688 1.2882386 1.2882386 1.3481782 1.3481782 1.3779027 1.3779027 1.4774337 1.4774337 1.6544923 1.6544923 1.8734517 1.8734517 2.0717479 2.0717479 2.1766255 2.1766255 2.3604930 2.3604930 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.440 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.70000 0.30000 -0.30000 19 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.6295387 -2.6295387 -1.1766558 -1.1766558 -0.4675991 -0.4675991 -0.3630666 -0.3630666 -0.0380016 -0.0380016 0.5391304 0.5391304 0.6292552 0.6292552 0.6576105 0.6576105 0.8205465 0.8205465 0.8293694 0.8293694 0.8360857 0.8360857 0.9053337 0.9053337 0.9195764 0.9195764 0.9288157 0.9288157 0.9478226 0.9478226 1.1042009 1.1042009 1.2829564 1.2829564 1.3813840 1.3813840 1.4666537 1.4666537 1.6074593 1.6074593 1.7135887 1.7135887 1.7447245 1.7447245 1.9983693 1.9983693 2.1577850 2.1577850 2.4147243 2.4147243 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.460 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.80000 0.40000 -0.40000 20 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.6293780 -2.6293780 -1.1771937 -1.1771937 -0.4714375 -0.4714375 -0.3641582 -0.3641582 -0.0247691 -0.0247691 0.5188438 0.5188438 0.6137650 0.6137650 0.6679465 0.6679465 0.8241504 0.8241504 0.8272395 0.8272395 0.8367387 0.8367387 0.9053802 0.9053802 0.9202669 0.9202669 0.9296317 0.9296317 0.9430663 0.9430663 1.1777745 1.1777745 1.2314137 1.2314137 1.3365919 1.3365919 1.4665765 1.4665765 1.6856998 1.6856998 1.7180267 1.7180267 1.7672118 1.7672118 2.0140280 2.0140280 2.1016103 2.1016103 2.4079112 2.4079112 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.480 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.020 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.50000 -0.50000 21 MATRIX SIZE= 106 WEIGHT=24.00 EIGENVALUES ARE: -2.6303044 -2.6303044 -1.1744264 -1.1744264 -0.4631057 -0.4631057 -0.3585660 -0.3585660 -0.0219356 -0.0219356 0.5105216 0.5105216 0.6045749 0.6045749 0.6780882 0.6780882 0.8194963 0.8194963 0.8291218 0.8291218 0.8422971 0.8422971 0.9058138 0.9058138 0.9236987 0.9236987 0.9329526 0.9329526 0.9446899 0.9446899 1.1792710 1.1792710 1.2437128 1.2437128 1.2578595 1.2578595 1.3736267 1.3736267 1.6398588 1.6398588 1.6936809 1.6936809 1.8163079 1.8163079 2.0659426 2.0659426 2.2293633 2.2293633 2.3943012 2.3943012 2.4970461 2.4970461 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.510 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 1.00000 0.60000 -0.60000 22 MATRIX SIZE= 106 WEIGHT=12.00 EIGENVALUES ARE: -2.6319571 -2.6319571 -1.1694169 -1.1694169 -0.4452832 -0.4452832 -0.3469205 -0.3469205 -0.0346975 -0.0346975 0.5209284 0.5209284 0.6067781 0.6067781 0.6773666 0.6773666 0.8104272 0.8104272 0.8365490 0.8365490 0.8524321 0.8524321 0.9067424 0.9067424 0.9306703 0.9306703 0.9410756 0.9410756 0.9526804 0.9526804 1.1482554 1.1482554 1.1828792 1.1828792 1.2280361 1.2280361 1.3121388 1.3121388 1.5073871 1.5073871 1.6071396 1.6071396 1.9418834 1.9418834 2.0601901 2.0601901 2.3019218 2.3019218 2.4497206 2.4497206 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.530 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.010 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.60000 0.00000 0.00000 23 MATRIX SIZE= 112 WEIGHT= 6.00 EIGENVALUES ARE: -2.6313353 -2.6313353 -1.1708878 -1.1708878 -0.4304256 -0.4304256 -0.3610421 -0.3610421 -0.0956049 -0.0956049 0.5891325 0.5891325 0.6877352 0.6877352 0.6925377 0.6925377 0.7861974 0.7861974 0.8375369 0.8375369 0.8510249 0.8510249 0.9044553 0.9044553 0.9256295 0.9256295 0.9383591 0.9383591 0.9786687 0.9786687 1.0174970 1.0174970 1.2092035 1.2092035 1.3362104 1.3362104 1.3566582 1.3566582 1.3945314 1.3945314 1.6211341 1.6211341 1.9968774 1.9968774 2.1218562 2.1218562 2.1694754 2.1694754 2.2076467 2.2076467 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.550 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.70000 0.10000 -0.10000 24 MATRIX SIZE= 108 WEIGHT=24.00 EIGENVALUES ARE: -2.6299954 -2.6299954 -1.1748320 -1.1748320 -0.4415160 -0.4415160 -0.3705184 -0.3705184 -0.1026451 -0.1026451 0.6131356 0.6131356 0.6847462 0.6847462 0.6993716 0.6993716 0.7901851 0.7901851 0.8337298 0.8337298 0.8404283 0.8404283 0.9038082 0.9038082 0.9199421 0.9199421 0.9294333 0.9294333 0.9736854 0.9736854 1.0182837 1.0182837 1.2795610 1.2795610 1.3961212 1.3961212 1.4084720 1.4084720 1.4510958 1.4510958 1.6493983 1.6493983 1.8429371 1.8429371 2.0890016 2.0890016 2.1658502 2.1658502 2.2885821 2.2885821 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.560 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.80000 0.20000 -0.20000 25 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6289671 -2.6289671 -1.1778776 -1.1778776 -0.4512814 -0.4512814 -0.3820366 -0.3820366 -0.0908903 -0.0908903 0.6048665 0.6048665 0.6656965 0.6656965 0.7114860 0.7114860 0.8088904 0.8088904 0.8314961 0.8314961 0.8344705 0.8344705 0.9031988 0.9031988 0.9179748 0.9179748 0.9240792 0.9240792 0.9589955 0.9589955 1.0356792 1.0356792 1.3328221 1.3328221 1.4156759 1.4156759 1.4529784 1.4529784 1.5233550 1.5233550 1.6868792 1.6868792 1.7430960 1.7430960 2.0466492 2.0466492 2.1593564 2.1593564 2.4438202 2.4438202 2.4911262 2.4911262 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.570 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.30000 -0.30000 26 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.6286471 -2.6286471 -1.1788894 -1.1788894 -0.4582454 -0.4582454 -0.3869752 -0.3869752 -0.0665791 -0.0665791 0.5726750 0.5726750 0.6419119 0.6419119 0.7186401 0.7186401 0.8213174 0.8213174 0.8292473 0.8292473 0.8366435 0.8366435 0.9040355 0.9040355 0.9194004 0.9194004 0.9231273 0.9231273 0.9473975 0.9473975 1.0872486 1.0872486 1.2791851 1.2791851 1.3913540 1.3913540 1.4626623 1.4626623 1.6246839 1.6246839 1.6493785 1.6493785 1.8451688 1.8451688 2.0236000 2.0236000 2.1441432 2.1441432 2.4099485 2.4099485 2.4688484 2.4688484 2.4982439 2.4982439 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.580 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.40000 -0.40000 27 MATRIX SIZE= 106 WEIGHT=12.00 EIGENVALUES ARE: -2.6291591 -2.6291591 -1.1775624 -1.1775624 -0.4629741 -0.4629741 -0.3780140 -0.3780140 -0.0400693 -0.0400693 0.5369179 0.5369179 0.6189679 0.6189679 0.7070722 0.7070722 0.8231010 0.8231010 0.8286000 0.8286000 0.8385918 0.8385918 0.9055849 0.9055849 0.9209600 0.9209600 0.9268742 0.9268742 0.9427718 0.9427718 1.1695067 1.1695067 1.2223896 1.2223896 1.3214493 1.3214493 1.4076144 1.4076144 1.6860120 1.6860120 1.7210368 1.7210368 1.8188680 1.8188680 2.0145650 2.0145650 2.2057362 2.2057362 2.4040088 2.4040088 2.4581642 2.4581642 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.600 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.80000 0.00000 0.00000 28 MATRIX SIZE= 104 WEIGHT= 6.00 EIGENVALUES ARE: -2.6291464 -2.6291464 -1.1771784 -1.1771784 -0.4405871 -0.4405871 -0.3753763 -0.3753763 -0.1353095 -0.1353095 0.6465956 0.6465956 0.7057335 0.7057335 0.7362537 0.7362537 0.7746427 0.7746427 0.8332612 0.8332612 0.8348792 0.8348792 0.9017570 0.9017570 0.9180217 0.9180217 0.9274546 0.9274546 0.9812042 0.9812042 1.0213877 1.0213877 1.2916817 1.2916817 1.3889780 1.3889780 1.4665479 1.4665479 1.5077230 1.5077230 1.6193756 1.6193756 1.7637026 1.7637026 2.0779316 2.0779316 2.1582934 2.1582934 2.3543277 2.3543277 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.610 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.90000 0.10000 -0.10000 29 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.6285028 -2.6285028 -1.1790125 -1.1790125 -0.4421088 -0.4421088 -0.3853139 -0.3853139 -0.1368084 -0.1368084 0.6465523 0.6465523 0.6986392 0.6986392 0.7601802 0.7601802 0.7841019 0.7841019 0.8308462 0.8308462 0.8343795 0.8343795 0.9005371 0.9005371 0.9175269 0.9175269 0.9247521 0.9247521 0.9751512 0.9751512 1.0196453 1.0196453 1.3461873 1.3461873 1.4353245 1.4353245 1.4500302 1.4500302 1.5100753 1.5100753 1.6492083 1.6492083 1.6998704 1.6998704 2.0717672 2.0717672 2.1727861 2.1727861 2.4130714 2.4130714 2.4517065 2.4517065 2.4779561 2.4779561 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.620 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.20000 -0.20000 30 MATRIX SIZE= 100 WEIGHT=12.00 EIGENVALUES ARE: -2.6283122 -2.6283122 -1.1796217 -1.1796217 -0.4452390 -0.4452390 -0.3960871 -0.3960871 -0.1087686 -0.1087686 0.6191296 0.6191296 0.6740270 0.6740270 0.7546668 0.7546668 0.8085970 0.8085970 0.8290864 0.8290864 0.8362227 0.8362227 0.9007735 0.9007735 0.9179223 0.9179223 0.9220863 0.9220863 0.9594628 0.9594628 1.0317556 1.0317556 1.3531821 1.3531821 1.4127678 1.4127678 1.4691414 1.4691414 1.5365203 1.5365203 1.6148927 1.6148927 1.8079467 1.8079467 2.0473673 2.0473673 2.1798244 2.1798244 2.3496342 2.3496342 2.4355083 2.4355083 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.630 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.00000 0.00000 31 MATRIX SIZE= 100 WEIGHT= 3.00 EIGENVALUES ARE: -2.6283246 -2.6283246 -1.1794759 -1.1794759 -0.4415820 -0.4415820 -0.3807401 -0.3807401 -0.1561943 -0.1561943 0.6605812 0.6605812 0.7110467 0.7110467 0.7691659 0.7691659 0.7799305 0.7799305 0.8300555 0.8300555 0.8357916 0.8357916 0.9002293 0.9002293 0.9180745 0.9180745 0.9256503 0.9256503 0.9835374 0.9835374 1.0240286 1.0240286 1.3312560 1.3312560 1.4094070 1.4094070 1.5056994 1.5056994 1.5476478 1.5476478 1.6067669 1.6067669 1.6464308 1.6464308 2.0850217 2.0850217 2.1997160 2.1997160 2.4135893 2.4135893 2.4151269 2.4151269 2.4796607 2.4796607 2.4992976 2.4992976 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.640 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.40000 0.20000 0.00000 32 MATRIX SIZE= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.6335074 -2.6335074 -1.1645453 -1.1645453 -0.4192779 -0.4192779 -0.3401641 -0.3401641 -0.0691062 -0.0691062 0.5519370 0.5519370 0.6391388 0.6391388 0.6747194 0.6747194 0.8015726 0.8015726 0.8475940 0.8475940 0.8655964 0.8655964 0.9078269 0.9078269 0.9408988 0.9408988 0.9496783 0.9496783 0.9715430 0.9715430 1.0544815 1.0544815 1.1693939 1.1693939 1.2096591 1.2096591 1.2546898 1.2546898 1.3699167 1.3699167 1.5340487 1.5340487 1.9603209 1.9603209 2.1141935 2.1141935 2.3252788 2.3252788 2.4781508 2.4781508 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.650 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.50000 0.30000 -0.10000 33 MATRIX SIZE= 108 WEIGHT=48.00 EIGENVALUES ARE: -2.6316167 -2.6316167 -1.1704186 -1.1704186 -0.4473645 -0.4473645 -0.3491065 -0.3491065 -0.0415040 -0.0415040 0.5312991 0.5312991 0.6195504 0.6195504 0.6704651 0.6704651 0.8091798 0.8091798 0.8359857 0.8359857 0.8494752 0.8494752 0.9066367 0.9066367 0.9279515 0.9279515 0.9371570 0.9371570 0.9563940 0.9563940 1.0879716 1.0879716 1.2467827 1.2467827 1.2677655 1.2677655 1.3304507 1.3304507 1.4854579 1.4854579 1.6260107 1.6260107 1.9305217 1.9305217 2.0802620 2.0802620 2.2237270 2.2237270 2.3832452 2.3832452 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.660 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.60000 0.40000 -0.20000 34 MATRIX SIZE= 106 WEIGHT=48.00 EIGENVALUES ARE: -2.6300792 -2.6300792 -1.1751734 -1.1751734 -0.4673759 -0.4673759 -0.3558032 -0.3558032 -0.0235959 -0.0235959 0.5160035 0.5160035 0.6131836 0.6131836 0.6567112 0.6567112 0.8198699 0.8198699 0.8292920 0.8292920 0.8389782 0.8389782 0.9057390 0.9057390 0.9217393 0.9217393 0.9317245 0.9317245 0.9464081 0.9464081 1.1365099 1.1365099 1.2617004 1.2617004 1.3334760 1.3334760 1.4182860 1.4182860 1.6164113 1.6164113 1.6990994 1.6990994 1.7997310 1.7997310 2.0232737 2.0232737 2.1694164 2.1694164 2.3849216 2.3849216 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.670 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.70000 0.50000 -0.30000 35 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6294901 -2.6294901 -1.1769941 -1.1769941 -0.4745329 -0.4745329 -0.3583053 -0.3583053 -0.0175946 -0.0175946 0.5097600 0.5097600 0.6150316 0.6150316 0.6477363 0.6477363 0.8241407 0.8241407 0.8269979 0.8269979 0.8359995 0.8359995 0.9055770 0.9055770 0.9200887 0.9200887 0.9307848 0.9307848 0.9433798 0.9433798 1.1910075 1.1910075 1.2158474 1.2158474 1.3633302 1.3633302 1.4861951 1.4861951 1.6712831 1.6712831 1.7190079 1.7190079 1.7590003 1.7590003 1.9883796 1.9883796 2.0861096 2.0861096 2.3958584 2.3958584 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.690 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 0.60000 0.20000 0.00000 36 MATRIX SIZE= 112 WEIGHT=24.00 EIGENVALUES ARE: -2.6309883 -2.6309883 -1.1720428 -1.1720428 -0.4409009 -0.4409009 -0.3614548 -0.3614548 -0.0743049 -0.0743049 0.5736180 0.5736180 0.6537819 0.6537819 0.6888074 0.6888074 0.7992487 0.7992487 0.8354101 0.8354101 0.8474549 0.8474549 0.9058886 0.9058886 0.9243806 0.9243806 0.9335052 0.9335052 0.9662204 0.9662204 1.0351659 1.0351659 1.2463240 1.2463240 1.3431206 1.3431206 1.3709325 1.3709325 1.4321544 1.4321544 1.6436433 1.6436433 1.9158321 1.9158321 2.0975399 2.0975399 2.2067410 2.2067410 2.2728151 2.2728151 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.700 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.000 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.70000 0.30000 -0.10000 37 MATRIX SIZE= 108 WEIGHT=48.00 EIGENVALUES ARE: -2.6296176 -2.6296176 -1.1761185 -1.1761185 -0.4537868 -0.4537868 -0.3736156 -0.3736156 -0.0671933 -0.0671933 0.5747199 0.5747199 0.6454398 0.6454398 0.6938134 0.6938134 0.8117304 0.8117304 0.8313467 0.8313467 0.8383741 0.8383741 0.9056726 0.9056726 0.9196988 0.9196988 0.9262135 0.9262135 0.9542090 0.9542090 1.0618856 1.0618856 1.2895609 1.2895609 1.3740381 1.3740381 1.4208531 1.4208531 1.5485095 1.5485095 1.7066214 1.7066214 1.7738859 1.7738859 2.0453616 2.0453616 2.1852052 2.1852052 2.3987077 2.3987077 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.710 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.80000 0.40000 -0.20000 38 MATRIX SIZE= 104 WEIGHT=48.00 EIGENVALUES ARE: -2.6288889 -2.6288889 -1.1782898 -1.1782898 -0.4612116 -0.4612116 -0.3812507 -0.3812507 -0.0556280 -0.0556280 0.5576319 0.5576319 0.6422687 0.6422687 0.6976252 0.6976252 0.8215687 0.8215687 0.8293675 0.8293675 0.8363588 0.8363588 0.9051945 0.9051945 0.9193705 0.9193705 0.9240028 0.9240028 0.9460186 0.9460186 1.1116712 1.1116712 1.2369191 1.2369191 1.4131247 1.4131247 1.4686919 1.4686919 1.6142783 1.6142783 1.6945621 1.6945621 1.7897616 1.7897616 2.0246889 2.0246889 2.1341849 2.1341849 2.4394747 2.4394747 2.4814819 2.4814819 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.720 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.50000 -0.30000 39 MATRIX SIZE= 106 WEIGHT=48.00 EIGENVALUES ARE: -2.6290843 -2.6290843 -1.1777707 -1.1777707 -0.4624567 -0.4624567 -0.3788824 -0.3788824 -0.0445503 -0.0445503 0.5422164 0.5422164 0.6292003 0.6292003 0.7001451 0.7001451 0.8224138 0.8224138 0.8290329 0.8290329 0.8377093 0.8377093 0.9058814 0.9058814 0.9204966 0.9204966 0.9252103 0.9252103 0.9438085 0.9438085 1.1682247 1.1682247 1.1899898 1.1899898 1.3756497 1.3756497 1.4309645 1.4309645 1.6528514 1.6528514 1.7234842 1.7234842 1.8009426 1.8009426 2.0149397 2.0149397 2.1628853 2.1628853 2.4331305 2.4331305 2.4656284 2.4656284 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.730 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.60000 -0.40000 40 MATRIX SIZE= 106 WEIGHT=24.00 EIGENVALUES ARE: -2.6301283 -2.6301283 -1.1747754 -1.1747754 -0.4575632 -0.4575632 -0.3662986 -0.3662986 -0.0389025 -0.0389025 0.5339014 0.5339014 0.6172132 0.6172132 0.6916608 0.6916608 0.8166636 0.8166636 0.8301331 0.8301331 0.8423700 0.8423700 0.9064018 0.9064018 0.9230399 0.9230399 0.9296387 0.9296387 0.9479135 0.9479135 1.1216673 1.1216673 1.2497165 1.2497165 1.3141570 1.3141570 1.3651637 1.3651637 1.6070066 1.6070066 1.7063836 1.7063836 1.8074440 1.8074440 2.0664090 2.0664090 2.2407170 2.2407170 2.3913077 2.3913077 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.740 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.80000 0.20000 0.00000 41 MATRIX SIZE= 106 WEIGHT=24.00 EIGENVALUES ARE: -2.6290157 -2.6290157 -1.1776264 -1.1776264 -0.4441535 -0.4441535 -0.3831162 -0.3831162 -0.1112413 -0.1112413 0.6254053 0.6254053 0.6819890 0.6819890 0.7277003 0.7277003 0.7954911 0.7954911 0.8324086 0.8324086 0.8346917 0.8346917 0.9026886 0.9026886 0.9176058 0.9176058 0.9250399 0.9250399 0.9657390 0.9657390 1.0290520 1.0290520 1.3181642 1.3181642 1.3973399 1.3973399 1.4710256 1.4710256 1.4922786 1.4922786 1.6776823 1.6776823 1.7460074 1.7460074 2.0589106 2.0589106 2.1559015 2.1559015 2.4114730 2.4114730 2.4855264 2.4855264 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.750 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.30000 -0.10000 42 MATRIX SIZE= 102 WEIGHT=48.00 EIGENVALUES ARE: -2.6284254 -2.6284254 -1.1793212 -1.1793212 -0.4449838 -0.4449838 -0.3981486 -0.3981486 -0.0977574 -0.0977574 0.6054666 0.6054666 0.6717644 0.6717644 0.7447059 0.7447059 0.8121101 0.8121101 0.8299064 0.8299064 0.8361889 0.8361889 0.9025660 0.9025660 0.9171002 0.9171002 0.9219542 0.9219542 0.9543008 0.9543008 1.0511471 1.0511471 1.2994776 1.2994776 1.3999654 1.3999654 1.4970944 1.4970944 1.5551220 1.5551220 1.6428657 1.6428657 1.8016154 1.8016154 2.0350508 2.0350508 2.1630711 2.1630711 2.4040791 2.4040791 2.4353724 2.4353724 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.760 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.40000 -0.20000 43 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.6284515 -2.6284515 -1.1793437 -1.1793437 -0.4517807 -0.4517807 -0.3976215 -0.3976215 -0.0719181 -0.0719181 0.5736454 0.5736454 0.6531603 0.6531603 0.7347718 0.7347718 0.8211079 0.8211079 0.8295244 0.8295244 0.8386198 0.8386198 0.9048797 0.9048797 0.9190218 0.9190218 0.9210258 0.9210258 0.9462801 0.9462801 1.1032533 1.1032533 1.2263949 1.2263949 1.4151605 1.4151605 1.4671824 1.4671824 1.5849367 1.5849367 1.6858784 1.6858784 1.8858906 1.8858906 1.9861233 1.9861233 2.1698586 2.1698586 2.3793287 2.3793287 2.4578501 2.4578501 2.4816959 2.4816959 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.780 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.010, DIAG= 0.000 CPTIME Hsoset= 0.010, Horb= 0.000 K= 1.00000 0.20000 0.00000 44 MATRIX SIZE= 102 WEIGHT=12.00 EIGENVALUES ARE: -2.6282775 -2.6282775 -1.1796468 -1.1796468 -0.4403600 -0.4403600 -0.3944600 -0.3944600 -0.1302535 -0.1302535 0.6385760 0.6385760 0.6920813 0.6920813 0.7689084 0.7689084 0.7932280 0.7932280 0.8295681 0.8295681 0.8359808 0.8359808 0.9001009 0.9001009 0.9173539 0.9173539 0.9234491 0.9234491 0.9665915 0.9665915 1.0286375 1.0286375 1.3616034 1.3616034 1.3867499 1.3867499 1.4878206 1.4878206 1.5287001 1.5287001 1.6280548 1.6280548 1.7323224 1.7323224 2.0637101 2.0637101 2.1905151 2.1905151 2.3731887 2.3731887 2.3986140 2.3986140 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.790 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.010 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.80000 0.40000 0.00000 45 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.6287206 -2.6287206 -1.1785838 -1.1785838 -0.4507177 -0.4507177 -0.3938599 -0.3938599 -0.0719849 -0.0719849 0.5743213 0.5743213 0.6560930 0.6560930 0.7249330 0.7249330 0.8182561 0.8182561 0.8305212 0.8305212 0.8371190 0.8371190 0.9061931 0.9061931 0.9180691 0.9180691 0.9214411 0.9214411 0.9477187 0.9477187 1.0983816 1.0983816 1.2311276 1.2311276 1.3886204 1.3886204 1.4720429 1.4720429 1.5998052 1.5998052 1.6918649 1.6918649 1.8185221 1.8185221 2.0088788 2.0088788 2.1630374 2.1630374 2.4502876 2.4502876 2.4624823 2.4624823 2.4972946 2.4972946 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.800 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.000 Seclr4(Backtransform) : 0.010 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 0.90000 0.50000 -0.10000 46 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.6283773 -2.6283773 -1.1795109 -1.1795109 -0.4467778 -0.4467778 -0.4048295 -0.4048295 -0.0729180 -0.0729180 0.5711876 0.5711876 0.6625407 0.6625407 0.7378033 0.7378033 0.8209393 0.8209393 0.8297874 0.8297874 0.8398795 0.8398795 0.9062175 0.9062175 0.9168621 0.9168621 0.9207089 0.9207089 0.9454037 0.9454037 1.1499247 1.1499247 1.1574774 1.1574774 1.4164528 1.4164528 1.5012358 1.5012358 1.5645337 1.5645337 1.7088197 1.7088197 1.8614466 1.8614466 1.9955918 1.9955918 2.1538867 2.1538867 2.4108239 2.4108239 2.4466752 2.4466752 2.4647851 2.4647851 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.810 Seclr4(Transform to eigenwertproblem) : 0.000 Seclr4(Compute eigenvalues) : 0.010 Seclr4(Backtransform) : 0.000 Seclr4(norm) : 0.000 CPTIME HAMILT= 0.000, DIAG= 0.010 CPTIME Hsoset= 0.000, Horb= 0.000 K= 1.00000 0.40000 0.00000 47 MATRIX SIZE= 102 WEIGHT=12.00 EIGENVALUES ARE: -2.6281999 -2.6281999 -1.1799157 -1.1799157 -0.4340084 -0.4340084 -0.4176675 -0.4176675 -0.0888266 -0.0888266 0.5886676 0.5886676 0.6735142 0.6735142 0.7560668 0.7560668 0.8179510 0.8179510 0.8296266 0.8296266 0.8405845 0.8405845 0.9043343 0.9043343 0.9151227 0.9151227 0.9211807 0.9211807 0.9482597 0.9482597 1.0911808 1.0911808 1.2202849 1.2202849 1.3971327 1.3971327 1.5321821 1.5321821 1.5493024 1.5493024 1.6798551 1.6798551 1.8503573 1.8503573 2.0007485 2.0007485 2.1764235 2.1764235 2.3761827 2.3761827 2.4063856 2.4063856 2.4994719 2.4994719 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 47 TOTAL TIME: 0.820000000000000 read: 1.000000000000001E-002 alm: 0.120000000000000 hmsec: 0.580000000000000 write: 6.000000000000005E-002