*********** spin-orbit calculation ************** non-spin polarized case LMAX= 4 S-O eigenvectors and eigenvalues Emin= -10.0000 Emax= 1.5000 0.0 0.0 angle (M,z), angle (M,x) deg 284 0 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE 0.30 -0.38 0.63 0.69 0.30 0.30 0.30 for lo: 0.30 -0.38 0.64 0.70 -2.38 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 0.5453639715E+00 0.4329876629E+00 0.2784062004E-01 -0.2736355040E+00 0.5728361171E-01 1 0.2082823203E+00 -0.3030869626E+00 -0.2644227491E+00 -0.3896399657E+00 0.1156630667E+00 2 -0.4782561160E+00 0.1273944456E-02 0.1222221018E+00 0.3369436814E+00 0.2301303514E-01 3 -0.2829397195E+00 0.1127391393E-02 0.4341153167E+00 0.5684424295E+00 0.3953209450E+00 4 0.7715385112E+00 0.1037126170E+01 -0.5104460617E-01 -0.2776618127E+00 0.3568748465E-02 LO COEFFICIENT: l,A,B,C 0 0.20860 -4.08624 0.00000 LO COEFFICIENT: l,A,B,C 0 0.22052 0.00000 0.89525 LO COEFFICIENT: l,A,B,C 1 0.96594 0.76086 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07410 0.00000 -1.07156 LO COEFFICIENT: l,A,B,C 2 0.85991 3.36483 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92532 0.60309 0.00000 ATOMIC PARAMETERS FOR 2 SPIN=1 ENERGY PARAMETERS ARE -0.43 0.30 0.30 0.30 0.30 0.30 0.30 for lo: -0.43 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 -0.4697745617E+00 0.4888698592E-03 0.2192477499E+00 0.4356073996E+00 0.7034944372E-01 1 0.4764690650E+00 -0.9684691962E-02 -0.2263113458E+00 -0.4251247009E+00 0.8331048525E-01 2 0.7619141765E+00 0.5916993038E+00 -0.7458697870E-01 -0.3266490598E+00 0.6143331762E-02 3 0.8918316412E+00 0.1142046086E+01 -0.4866972882E-01 -0.2918988581E+00 0.2082959556E-02 4 0.9963710835E+00 0.1748351915E+01 -0.3597762035E-01 -0.2686129760E+00 0.9630547685E-03 LO COEFFICIENT: l,A,B,C 0 0.86941 1.86285 0.00000 LO COEFFICIENT: l,A,B,C 0 0.81049 0.00000 -1.74404 LO COEFFICIENT: l,A,B,C 1 0.85458 1.79921 0.00000 Seclr4(Cholesky complete) : 0.000 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= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 108 WEIGHT= 1.00 EIGENVALUES ARE: -2.3482425 -2.3482425 -0.8028816 -0.8028816 -0.1954831 -0.1954831 -0.1954831 -0.1954831 0.1386857 0.1386857 0.8006046 0.8006046 0.8006046 0.8006046 0.8077705 0.8077705 0.9041282 0.9041282 1.0276108 1.0276108 1.0332786 1.0332786 1.0332786 1.0332786 1.0517480 1.0517480 1.0517480 1.0517480 1.0816269 1.0816269 1.2327396 1.2327396 1.2327396 1.2327396 1.2464925 1.2464925 1.2648403 1.2648403 1.2648403 1.2648403 1.3115438 1.3115438 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.10000 0.10000 -0.10000 2 MATRIX SIZE= 104 WEIGHT= 8.00 EIGENVALUES ARE: -2.3472775 -2.3472775 -0.8057458 -0.8057458 -0.2187137 -0.2187137 -0.1968964 -0.1968964 0.1712417 0.1712417 0.7820011 0.7820011 0.7931875 0.7931875 0.7983457 0.7983457 0.8993375 0.8993375 0.9992677 0.9992677 1.0023960 1.0023960 1.0306293 1.0306293 1.0626649 1.0626649 1.0830319 1.0830319 1.0959155 1.0959155 1.1699586 1.1699586 1.1781188 1.1781188 1.2373738 1.2373738 1.3628382 1.3628382 1.3731299 1.3731299 1.3739494 1.3739494 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.20000 0.20000 -0.20000 3 MATRIX SIZE= 104 WEIGHT= 8.00 EIGENVALUES ARE: -2.3447368 -2.3447368 -0.8147692 -0.8147692 -0.2658681 -0.2658681 -0.2009623 -0.2009623 0.2437289 0.2437289 0.7273666 0.7273666 0.7729215 0.7729215 0.7782082 0.7782082 0.8967783 0.8967783 0.9716407 0.9716407 0.9728798 0.9728798 1.0268821 1.0268821 1.0526253 1.0526253 1.0655673 1.0655673 1.0827973 1.0827973 1.2025715 1.2025715 1.2087975 1.2087975 1.2655905 1.2655905 1.4568882 1.4568882 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.30000 0.30000 -0.30000 4 MATRIX SIZE= 104 WEIGHT= 8.00 EIGENVALUES ARE: -2.3415670 -2.3415670 -0.8262145 -0.8262145 -0.3094393 -0.3094393 -0.2057883 -0.2057883 0.3225005 0.3225005 0.6578837 0.6578837 0.7470223 0.7470223 0.7537727 0.7537727 0.9089776 0.9089776 0.9516221 0.9516221 0.9558342 0.9558342 1.0174737 1.0174737 1.0390927 1.0390927 1.0457309 1.0457309 1.0633162 1.0633162 1.2867130 1.2867130 1.2880208 1.2880208 1.3143900 1.3143900 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.40000 0.40000 -0.40000 5 MATRIX SIZE= 100 WEIGHT= 8.00 EIGENVALUES ARE: -2.3389781 -2.3389781 -0.8355585 -0.8355585 -0.3378606 -0.3378606 -0.2095375 -0.2095375 0.3885836 0.3885836 0.5943665 0.5943665 0.7261109 0.7261109 0.7344448 0.7344448 0.9276685 0.9276685 0.9393506 0.9393506 0.9493673 0.9493673 1.0096007 1.0096007 1.0263028 1.0263028 1.0453101 1.0453101 1.0558229 1.0558229 1.3460164 1.3460164 1.3693052 1.3693052 1.3882542 1.3882542 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.50000 0.50000 -0.50000 6 MATRIX SIZE= 98 WEIGHT= 4.00 EIGENVALUES ARE: -2.3379834 -2.3379834 -0.8376059 -0.8376059 -0.3466189 -0.3466189 -0.2108963 -0.2108963 0.4198460 0.4198460 0.5632465 0.5632465 0.7182218 0.7182218 0.7272108 0.7272108 0.9344378 0.9344378 0.9354215 0.9354215 0.9495282 0.9495282 1.0077981 1.0077981 1.0226821 1.0226821 1.0461340 1.0461340 1.0538404 1.0538404 1.3733609 1.3733609 1.4067515 1.4067515 1.4275409 1.4275409 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.20000 0.00000 0.00000 7 MATRIX SIZE= 106 WEIGHT= 6.00 EIGENVALUES ARE: -2.3469597 -2.3469597 -0.8071020 -0.8071020 -0.2206505 -0.2206505 -0.2027852 -0.2027852 0.1800557 0.1800557 0.7566245 0.7566245 0.8039782 0.8039782 0.8078681 0.8078681 0.8959874 0.8959874 0.9935335 0.9935335 1.0001938 1.0001938 1.0266836 1.0266836 1.0593957 1.0593957 1.0998681 1.0998681 1.1029884 1.1029884 1.1171211 1.1171211 1.2597733 1.2597733 1.2640061 1.2640061 1.2876120 1.2876120 1.3272408 1.3272408 1.4731458 1.4731458 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.30000 0.10000 -0.10000 8 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.3449541 -2.3449541 -0.8138519 -0.8138519 -0.2564321 -0.2564321 -0.2077953 -0.2077953 0.2327946 0.2327946 0.7141577 0.7141577 0.7948483 0.7948483 0.8017434 0.8017434 0.8894510 0.8894510 0.9724694 0.9724694 0.9789166 0.9789166 1.0230697 1.0230697 1.0521268 1.0521268 1.0740567 1.0740567 1.1011005 1.1011005 1.1444878 1.1444878 1.2587346 1.2587346 1.2894249 1.2894249 1.3972881 1.3972881 1.4041466 1.4041466 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.40000 0.20000 -0.20000 9 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.3420043 -2.3420043 -0.8237858 -0.8237858 -0.2983459 -0.2983459 -0.2132785 -0.2132785 0.2984232 0.2984232 0.6687686 0.6687686 0.7687495 0.7687495 0.7841626 0.7841626 0.8966753 0.8966753 0.9552448 0.9552448 0.9600698 0.9600698 1.0191303 1.0191303 1.0377207 1.0377207 1.0526263 1.0526263 1.0728520 1.0728520 1.1983676 1.1983676 1.3237082 1.3237082 1.3451886 1.3451886 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.50000 0.30000 -0.30000 10 MATRIX SIZE= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.3392276 -2.3392276 -0.8338620 -0.8338620 -0.3301152 -0.3301152 -0.2185418 -0.2185418 0.3544834 0.3544834 0.6248784 0.6248784 0.7487236 0.7487236 0.7621726 0.7621726 0.9169644 0.9169644 0.9428406 0.9428406 0.9505276 0.9505276 1.0117975 1.0117975 1.0263567 1.0263567 1.0450186 1.0450186 1.0577628 1.0577628 1.2598637 1.2598637 1.3886053 1.3886053 1.4117462 1.4117462 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.40000 -0.40000 11 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.3377015 -2.3377015 -0.8387210 -0.8387210 -0.3454199 -0.3454199 -0.2212124 -0.2212124 0.3882969 0.3882969 0.5937536 0.5937536 0.7349073 0.7349073 0.7542849 0.7542849 0.9320967 0.9320967 0.9366328 0.9366328 0.9487346 0.9487346 1.0075650 1.0075650 1.0214714 1.0214714 1.0442091 1.0442091 1.0529239 1.0529239 1.3296344 1.3296344 1.3981414 1.3981414 1.4332947 1.4332947 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.70000 0.50000 -0.50000 12 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.3380290 -2.3380290 -0.8374329 -0.8374329 -0.3424252 -0.3424252 -0.2205134 -0.2205134 0.3866059 0.3866059 0.5939692 0.5939692 0.7271837 0.7271837 0.7654025 0.7654025 0.9311282 0.9311282 0.9370848 0.9370848 0.9485498 0.9485498 1.0083038 1.0083038 1.0226821 1.0226821 1.0441179 1.0441179 1.0529072 1.0529072 1.3481404 1.3481404 1.3772038 1.3772038 1.4020459 1.4020459 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.60000 -0.60000 13 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.3400802 -2.3400802 -0.8301301 -0.8301301 -0.3216023 -0.3216023 -0.2163096 -0.2163096 0.3465346 0.3465346 0.6299578 0.6299578 0.7326760 0.7326760 0.7842401 0.7842401 0.9135752 0.9135752 0.9456165 0.9456165 0.9525875 0.9525875 1.0146131 1.0146131 1.0306883 1.0306883 1.0457417 1.0457417 1.0575836 1.0575836 1.2866493 1.2866493 1.3068165 1.3068165 1.3993742 1.3993742 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.3430482 -2.3430482 -0.8205747 -0.8205747 -0.2865247 -0.2865247 -0.2097692 -0.2097692 0.2824865 0.2824865 0.6855617 0.6855617 0.7504270 0.7504270 0.8011671 0.8011671 0.8972922 0.8972922 0.9595440 0.9595440 0.9652315 0.9652315 1.0227268 1.0227268 1.0441986 1.0441986 1.0602033 1.0602033 1.0699776 1.0699776 1.2007864 1.2007864 1.2759641 1.2759641 1.3284596 1.3284596 1.4281914 1.4281914 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.80000 -0.80000 15 MATRIX SIZE= 102 WEIGHT=12.00 EIGENVALUES ARE: -2.3457908 -2.3457908 -0.8106445 -0.8106445 -0.2456565 -0.2456565 -0.2022431 -0.2022431 0.2145125 0.2145125 0.7426876 0.7426876 0.7744013 0.7744013 0.8070821 0.8070821 0.8946243 0.8946243 0.9792724 0.9792724 0.9847033 0.9847033 1.0273276 1.0273276 1.0559412 1.0559412 1.0830931 1.0830931 1.1019154 1.1019154 1.1327779 1.1327779 1.2378033 1.2378033 1.2728342 1.2728342 1.3342561 1.3342561 1.4641539 1.4641539 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.40000 0.00000 0.00000 16 MATRIX SIZE= 104 WEIGHT= 6.00 EIGENVALUES ARE: -2.3436196 -2.3436196 -0.8176356 -0.8176356 -0.2666031 -0.2666031 -0.2213982 -0.2213982 0.2473276 0.2473276 0.6934625 0.6934625 0.8155934 0.8155934 0.8176015 0.8176015 0.8728045 0.8728045 0.9653375 0.9653375 0.9730725 0.9730725 1.0156680 1.0156680 1.0472604 1.0472604 1.0565834 1.0565834 1.1286379 1.1286379 1.1471431 1.1471431 1.3236682 1.3236682 1.3427318 1.3427318 1.3677475 1.3677475 1.3888021 1.3888021 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.50000 0.10000 -0.10000 17 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.3412282 -2.3412282 -0.8259040 -0.8259040 -0.2948185 -0.2948185 -0.2304000 -0.2304000 0.2718365 0.2718365 0.6913074 0.6913074 0.8084217 0.8084217 0.8174584 0.8174584 0.8701174 0.8701174 0.9553856 0.9553856 0.9608664 0.9608664 1.0135236 1.0135236 1.0350513 1.0350513 1.0448936 1.0448936 1.1154558 1.1154558 1.1612716 1.1612716 1.3762784 1.3762784 1.4043150 1.4043150 1.4555132 1.4555132 1.4650098 1.4650098 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.3386821 -2.3386821 -0.8344625 -0.8344625 -0.3223300 -0.3223300 -0.2386798 -0.2386798 0.2973119 0.2973119 0.6895369 0.6895369 0.7912966 0.7912966 0.8105535 0.8105535 0.8886426 0.8886426 0.9464089 0.9464089 0.9517553 0.9517553 1.0126147 1.0126147 1.0227645 1.0227645 1.0403665 1.0403665 1.0795917 1.0795917 1.1901072 1.1901072 1.4404791 1.4404791 1.4643730 1.4643730 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.3369607 -2.3369607 -0.8398943 -0.8398943 -0.3394300 -0.3394300 -0.2447737 -0.2447737 0.3223616 0.3223616 0.6687535 0.6687535 0.7717104 0.7717104 0.8172655 0.8172655 0.9158760 0.9158760 0.9400205 0.9400205 0.9484185 0.9484185 1.0077469 1.0077469 1.0191830 1.0191830 1.0374987 1.0374987 1.0593190 1.0593190 1.2366027 1.2366027 1.4295490 1.4295490 1.4719814 1.4719814 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.40000 -0.40000 20 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.3367384 -2.3367384 -0.8409376 -0.8409376 -0.3430810 -0.3430810 -0.2452328 -0.2452328 0.3441506 0.3441506 0.6427546 0.6427546 0.7501511 0.7501511 0.8295003 0.8295003 0.9314264 0.9314264 0.9358975 0.9358975 0.9474950 0.9474950 1.0063818 1.0063818 1.0194450 1.0194450 1.0375125 1.0375125 1.0520357 1.0520357 1.3096783 1.3096783 1.3768154 1.3768154 1.4144451 1.4144451 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.50000 -0.50000 21 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.3381027 -2.3381027 -0.8353653 -0.8353653 -0.3322516 -0.3322516 -0.2382577 -0.2382577 0.3510623 0.3510623 0.6297550 0.6297550 0.7364633 0.7364633 0.8315572 0.8315572 0.9215306 0.9215306 0.9402997 0.9402997 0.9489925 0.9489925 1.0120908 1.0120908 1.0244185 1.0244185 1.0397481 1.0397481 1.0517033 1.0517033 1.3227678 1.3227678 1.3420078 1.3420078 1.3939838 1.3939838 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 -0.60000 22 MATRIX SIZE= 100 WEIGHT=12.00 EIGENVALUES ARE: -2.3405171 -2.3405171 -0.8277918 -0.8277918 -0.3111940 -0.3111940 -0.2251167 -0.2251167 0.3278705 0.3278705 0.6447516 0.6447516 0.7361363 0.7361363 0.8213062 0.8213062 0.9054105 0.9054105 0.9484753 0.9484753 0.9561558 0.9561558 1.0181205 1.0181205 1.0345157 1.0345157 1.0489494 1.0489494 1.0572668 1.0572668 1.2478576 1.2478576 1.3227760 1.3227760 1.3980256 1.3980256 1.4521545 1.4521545 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 102 WEIGHT= 6.00 EIGENVALUES ARE: -2.3395284 -2.3395284 -0.8307998 -0.8307998 -0.3048394 -0.3048394 -0.2429927 -0.2429927 0.2472664 0.2472664 0.7380432 0.7380432 0.8334655 0.8334655 0.8392932 0.8392932 0.8425329 0.8425329 0.9527844 0.9527844 0.9558505 0.9558505 1.0097214 1.0097214 1.0288716 1.0288716 1.0361650 1.0361650 1.1503726 1.1503726 1.1711647 1.1711647 1.3848737 1.3848737 1.4480081 1.4480081 1.4826802 1.4826802 1.4948344 1.4948344 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.70000 0.10000 -0.10000 24 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.3375456 -2.3375456 -0.8374193 -0.8374193 -0.3207532 -0.3207532 -0.2536354 -0.2536354 0.2392767 0.2392767 0.7702505 0.7702505 0.8281565 0.8281565 0.8439294 0.8439294 0.8627121 0.8627121 0.9480749 0.9480749 0.9504873 0.9504873 1.0099609 1.0099609 1.0207518 1.0207518 1.0334351 1.0334351 1.1327019 1.1327019 1.1756657 1.1756657 1.4656004 1.4656004 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 -0.20000 25 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.3360403 -2.3360403 -0.8425921 -0.8425921 -0.3325314 -0.3325314 -0.2649757 -0.2649757 0.2538870 0.2538870 0.7524719 0.7524719 0.8141961 0.8141961 0.8784081 0.8784081 0.8876869 0.8876869 0.9427187 0.9427187 0.9484897 0.9484897 1.0090757 1.0090757 1.0170994 1.0170994 1.0306482 1.0306482 1.0901933 1.0901933 1.1895577 1.1895577 1.4806722 1.4806722 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.3355968 -2.3355968 -0.8442449 -0.8442449 -0.3383817 -0.3383817 -0.2690229 -0.2690229 0.2858123 0.2858123 0.7142742 0.7142742 0.7878256 0.7878256 0.8962507 0.8962507 0.9130737 0.9130737 0.9392484 0.9392484 0.9484530 0.9484530 1.0053901 1.0053901 1.0179303 1.0179303 1.0286608 1.0286608 1.0630364 1.0630364 1.2269327 1.2269327 1.4255445 1.4255445 1.4683841 1.4683841 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.40000 -0.40000 27 MATRIX SIZE= 100 WEIGHT=12.00 EIGENVALUES ARE: -2.3363874 -2.3363874 -0.8418592 -0.8418592 -0.3385622 -0.3385622 -0.2592932 -0.2592932 0.3241492 0.3241492 0.6678329 0.6678329 0.7579194 0.7579194 0.8732823 0.8732823 0.9292541 0.9292541 0.9358028 0.9358028 0.9465900 0.9465900 1.0081215 1.0081215 1.0198098 1.0198098 1.0320180 1.0320180 1.0521400 1.0521400 1.3042731 1.3042731 1.3796754 1.3796754 1.3969721 1.3969721 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.00000 0.00000 28 MATRIX SIZE= 98 WEIGHT= 6.00 EIGENVALUES ARE: -2.3362494 -2.3362494 -0.8414541 -0.8414541 -0.3273548 -0.3273548 -0.2597075 -0.2597075 0.2028702 0.2028702 0.8180541 0.8180541 0.8188650 0.8188650 0.8493825 0.8493825 0.9109461 0.9109461 0.9464438 0.9464438 0.9487579 0.9487579 1.0090488 1.0090488 1.0184737 1.0184737 1.0306212 1.0306212 1.1714828 1.1714828 1.1898501 1.1898501 1.4339916 1.4339916 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.90000 0.10000 -0.10000 29 MATRIX SIZE= 94 WEIGHT=24.00 EIGENVALUES ARE: -2.3352915 -2.3352915 -0.8435732 -0.8435732 -0.3318194 -0.3318194 -0.2686087 -0.2686087 0.2015987 0.2015987 0.8025106 0.8025106 0.8385439 0.8385439 0.8476407 0.8476407 0.9434242 0.9434242 0.9472742 0.9472742 0.9550855 0.9550855 1.0094415 1.0094415 1.0166560 1.0166560 1.0288858 1.0288858 1.1479389 1.1479389 1.1874301 1.1874301 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.20000 -0.20000 30 MATRIX SIZE= 92 WEIGHT=12.00 EIGENVALUES ARE: -2.3350424 -2.3350424 -0.8455787 -0.8455787 -0.3338026 -0.3338026 -0.2770621 -0.2770621 0.2333966 0.2333966 0.7712573 0.7712573 0.8235683 0.8235683 0.8754670 0.8754670 0.9412417 0.9412417 0.9424436 0.9424436 0.9554191 0.9554191 1.0080555 1.0080555 1.0166018 1.0166018 1.0259467 1.0259467 1.0961091 1.0961091 1.1891066 1.1891066 1.4844003 1.4844003 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.00000 0.00000 31 MATRIX SIZE= 94 WEIGHT= 3.00 EIGENVALUES ARE: -2.3350042 -2.3350042 -0.8444408 -0.8444408 -0.3339394 -0.3339394 -0.2659355 -0.2659355 0.1815024 0.1815024 0.8090723 0.8090723 0.8330277 0.8330277 0.8553299 0.8553299 0.9434228 0.9434228 0.9480459 0.9480459 0.9840344 0.9840344 1.0094351 1.0094351 1.0170089 1.0170089 1.0294298 1.0294298 1.1822094 1.1822094 1.2005973 1.2005973 1.4533353 1.4533353 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.00000 32 MATRIX SIZE= 104 WEIGHT=24.00 EIGENVALUES ARE: -2.3427530 -2.3427530 -0.8209903 -0.8209903 -0.2838241 -0.2838241 -0.2182393 -0.2182393 0.2748812 0.2748812 0.6819096 0.6819096 0.7763819 0.7763819 0.8144040 0.8144040 0.8867365 0.8867365 0.9593587 0.9593587 0.9662269 0.9662269 1.0188145 1.0188145 1.0427890 1.0427890 1.0557532 1.0557532 1.0899594 1.0899594 1.1707873 1.1707873 1.3296199 1.3296199 1.3486977 1.3486977 1.3922854 1.3922854 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 102 WEIGHT=48.00 EIGENVALUES ARE: -2.3400108 -2.3400108 -0.8302928 -0.8302928 -0.3145003 -0.3145003 -0.2285249 -0.2285249 0.3172977 0.3172977 0.6574203 0.6574203 0.7565301 0.7565301 0.8144606 0.8144606 0.8987391 0.8987391 0.9481950 0.9481950 0.9547422 0.9547422 1.0155555 1.0155555 1.0298797 1.0298797 1.0452808 1.0452808 1.0676359 1.0676359 1.2156083 1.2156083 1.3691959 1.3691959 1.4194847 1.4194847 1.4892060 1.4892060 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 98 WEIGHT=48.00 EIGENVALUES ARE: -2.3377747 -2.3377747 -0.8374688 -0.8374688 -0.3364186 -0.3364186 -0.2362185 -0.2362185 0.3449744 0.3449744 0.6374604 0.6374604 0.7522836 0.7522836 0.8079537 0.8079537 0.9197171 0.9197171 0.9400232 0.9400232 0.9487953 0.9487953 1.0097033 1.0097033 1.0220099 1.0220099 1.0401265 1.0401265 1.0554367 1.0554367 1.2662444 1.2662444 1.4030601 1.4030601 1.4308123 1.4308123 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.70000 0.50000 -0.30000 35 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.3369163 -2.3369163 -0.8408417 -0.8408417 -0.3444801 -0.3444801 -0.2391715 -0.2391715 0.3541298 0.3541298 0.6289270 0.6289270 0.7546523 0.7546523 0.8028591 0.8028591 0.9318121 0.9318121 0.9355457 0.9355457 0.9481261 0.9481261 1.0063513 1.0063513 1.0196933 1.0196933 1.0392857 1.0392857 1.0523666 1.0523666 1.3259754 1.3259754 1.3427401 1.3427401 1.4579986 1.4579986 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 102 WEIGHT=24.00 EIGENVALUES ARE: -2.3390446 -2.3390446 -0.8329567 -0.8329567 -0.3134271 -0.3134271 -0.2432144 -0.2432144 0.2739988 0.2739988 0.7138044 0.7138044 0.8009686 0.8009686 0.8304310 0.8304310 0.8736451 0.8736451 0.9493042 0.9493042 0.9538613 0.9538613 1.0119839 1.0119839 1.0257700 1.0257700 1.0383241 1.0383241 1.1008341 1.1008341 1.1856445 1.1856445 1.4259405 1.4259405 1.4607047 1.4607047 1.4911094 1.4911094 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 -0.10000 37 MATRIX SIZE= 100 WEIGHT=48.00 EIGENVALUES ARE: -2.3370326 -2.3370326 -0.8396289 -0.8396289 -0.3296019 -0.3296019 -0.2562468 -0.2562468 0.2845205 0.2845205 0.7107377 0.7107377 0.8002220 0.8002220 0.8476232 0.8476232 0.8926610 0.8926610 0.9431068 0.9431068 0.9493119 0.9493119 1.0107995 1.0107995 1.0196487 1.0196487 1.0335918 1.0335918 1.0754222 1.0754222 1.2123265 1.2123265 1.4389902 1.4389902 1.4978414 1.4978414 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 -0.20000 38 MATRIX SIZE= 96 WEIGHT=48.00 EIGENVALUES ARE: -2.3359697 -2.3359697 -0.8428473 -0.8428473 -0.3381876 -0.3381876 -0.2638780 -0.2638780 0.3014394 0.3014394 0.6867260 0.6867260 0.7972895 0.7972895 0.8649898 0.8649898 0.9172037 0.9172037 0.9377128 0.9377128 0.9483065 0.9483065 1.0064473 1.0064473 1.0188761 1.0188761 1.0304218 1.0304218 1.0594511 1.0594511 1.2504554 1.2504554 1.3703164 1.3703164 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.50000 -0.30000 39 MATRIX SIZE= 96 WEIGHT=48.00 EIGENVALUES ARE: -2.3362717 -2.3362717 -0.8418774 -0.8418774 -0.3380046 -0.3380046 -0.2608903 -0.2608903 0.3181045 0.3181045 0.6674703 0.6674703 0.7798891 0.7798891 0.8635885 0.8635885 0.9254018 0.9254018 0.9355969 0.9355969 0.9476821 0.9476821 1.0076488 1.0076488 1.0201936 1.0201936 1.0308109 1.0308109 1.0545484 1.0545484 1.3063222 1.3063222 1.3242017 1.3242017 1.4725815 1.4725815 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.60000 -0.40000 40 MATRIX SIZE= 100 WEIGHT=24.00 EIGENVALUES ARE: -2.3378198 -2.3378198 -0.8370081 -0.8370081 -0.3293310 -0.3293310 -0.2472537 -0.2472537 0.3255587 0.3255587 0.6584368 0.6584368 0.7595626 0.7595626 0.8429790 0.8429790 0.9111117 0.9111117 0.9420045 0.9420045 0.9496778 0.9496778 1.0123410 1.0123410 1.0243545 1.0243545 1.0361370 1.0361370 1.0583052 1.0583052 1.2607648 1.2607648 1.3970476 1.3970476 1.4268346 1.4268346 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.80000 0.20000 0.00000 41 MATRIX SIZE= 98 WEIGHT=24.00 EIGENVALUES ARE: -2.3360838 -2.3360838 -0.8419710 -0.8419710 -0.3284277 -0.3284277 -0.2660946 -0.2660946 0.2301599 0.2301599 0.7802956 0.7802956 0.8250686 0.8250686 0.8609937 0.8609937 0.9015367 0.9015367 0.9443065 0.9443065 0.9485491 0.9485491 1.0100532 1.0100532 1.0173963 1.0173963 1.0300857 1.0300857 1.1138784 1.1138784 1.1983271 1.1983271 1.4840452 1.4840452 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 0.90000 0.30000 -0.10000 42 MATRIX SIZE= 94 WEIGHT=48.00 EIGENVALUES ARE: -2.3352225 -2.3352225 -0.8446147 -0.8446147 -0.3312548 -0.3312548 -0.2794488 -0.2794488 0.2477199 0.2477199 0.7491940 0.7491940 0.8272451 0.8272451 0.8864524 0.8864524 0.9263370 0.9263370 0.9408267 0.9408267 0.9492342 0.9492342 1.0092334 1.0092334 1.0163829 1.0163829 1.0261480 1.0261480 1.0827464 1.0827464 1.2140788 1.2140788 1.4282624 1.4282624 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.40000 -0.20000 43 MATRIX SIZE= 92 WEIGHT=24.00 EIGENVALUES ARE: -2.3352949 -2.3352949 -0.8446959 -0.8446959 -0.3342748 -0.3342748 -0.2792893 -0.2792893 0.2814357 0.2814357 0.7075521 0.7075521 0.8127123 0.8127123 0.9098804 0.9098804 0.9156492 0.9156492 0.9364962 0.9364962 0.9488218 0.9488218 1.0069512 1.0069512 1.0185223 1.0185223 1.0242781 1.0242781 1.0621085 1.0621085 1.2458348 1.2458348 1.3648926 1.3648926 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.20000 0.00000 44 MATRIX SIZE= 96 WEIGHT=12.00 EIGENVALUES ARE: -2.3349625 -2.3349625 -0.8454616 -0.8454616 -0.3320797 -0.3320797 -0.2758884 -0.2758884 0.2093349 0.2093349 0.7953101 0.7953101 0.8273443 0.8273443 0.8638070 0.8638070 0.9419557 0.9419557 0.9470035 0.9470035 0.9686295 0.9686295 1.0098071 1.0098071 1.0159199 1.0159199 1.0271704 1.0271704 1.1194120 1.1194120 1.2059824 1.2059824 1.4953801 1.4953801 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.00000 45 MATRIX SIZE= 96 WEIGHT=24.00 EIGENVALUES ARE: -2.3356931 -2.3356931 -0.8434396 -0.8434396 -0.3314572 -0.3314572 -0.2763527 -0.2763527 0.2818414 0.2818414 0.7041996 0.7041996 0.8229225 0.8229225 0.8864946 0.8864946 0.9082202 0.9082202 0.9380385 0.9380385 0.9482397 0.9482397 1.0099437 1.0099437 1.0186920 1.0186920 1.0258893 1.0258893 1.0650201 1.0650201 1.2549846 1.2549846 1.3641064 1.3641064 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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= 92 WEIGHT=24.00 EIGENVALUES ARE: -2.3351800 -2.3351800 -0.8447081 -0.8447081 -0.3299477 -0.3299477 -0.2865778 -0.2865778 0.2823495 0.2823495 0.6982094 0.6982094 0.8339662 0.8339662 0.9065096 0.9065096 0.9194412 0.9194412 0.9319487 0.9319487 0.9487763 0.9487763 1.0086561 1.0086561 1.0190949 1.0190949 1.0216461 1.0216461 1.0606422 1.0606422 1.2962560 1.2962560 1.2988314 1.2988314 0 EIGENVALUES BELOW THE ENERGY ******************************************************** Seclr4(Cholesky complete) : 0.000 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 0.40000 0.00000 47 MATRIX SIZE= 94 WEIGHT=12.00 EIGENVALUES ARE: -2.3348939 -2.3348939 -0.8455852 -0.8455852 -0.3247578 -0.3247578 -0.2947887 -0.2947887 0.2617956 0.2617956 0.7220433 0.7220433 0.8424176 0.8424176 0.9041839 0.9041839 0.9298269 0.9298269 0.9371075 0.9371075 0.9503262 0.9503262 1.0119478 1.0119478 1.0141395 1.0141395 1.0225030 1.0225030 1.0683121 1.0683121 1.2550118 1.2550118 1.3581802 1.3581802 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 47 TOTAL TIME: 0.640000000000000 read: 1.000000000000001E-002 alm: 0.100000000000000 hmsec: 0.500000000000001 write: 3.000000000000003E-002