*********** 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 96 0 ATOMIC PARAMETERS FOR 1 SPIN=1 ENERGY PARAMETERS ARE -1.75 -0.41 0.45 0.69 0.30 0.30 0.30 for lo: -1.75 -0.41 0.45 0.69 0.30 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 0.1574793459E+00 -0.2250590472E+00 -0.3617424412E+00 -0.4990103095E+00 0.2235231538E+00 1 -0.2050775485E+00 0.2888962300E+00 0.2766152550E+00 0.3905665254E+00 0.1322765593E+00 2 0.4577679266E+00 -0.3124680815E-02 -0.1381879181E+00 -0.3486039093E+00 0.3156342289E-01 3 0.2333354183E+00 -0.3801989448E-02 -0.6450966315E+00 -0.6753803408E+00 0.9766634169E+00 4 0.7722370214E+00 0.1032935719E+01 -0.4857596713E-01 -0.2721636098E+00 0.3030663731E-02 LO COEFFICIENT: l,A,B,C 0 0.97947 0.42640 0.00000 LO COEFFICIENT: l,A,B,C 0 0.81309 0.00000 0.28195 LO COEFFICIENT: l,A,B,C 1 0.96552 0.71582 0.00000 LO COEFFICIENT: l,A,B,C 1 0.03061 0.00000 0.97057 LO COEFFICIENT: l,A,B,C 2 0.86182 2.85492 0.00000 LO COEFFICIENT: l,A,B,C 3 0.94165 0.34060 0.00000 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= 0.00000 0.00000 0.00000 1 MATRIX SIZE= 44 WEIGHT= 1.00 EIGENVALUES ARE: -1.7400867 -1.7400867 -0.5088871 -0.5088871 -0.3081891 -0.3081891 -0.3081891 -0.3081891 0.5778882 0.5778882 0.8155850 0.8155850 0.8501414 0.8501414 0.8501414 0.8501414 0.8665571 0.8665571 0.9084074 0.9084074 0.9146991 0.9146991 0.9146991 0.9146991 0.9217062 0.9217062 0.9217062 0.9217062 0.9320856 0.9320856 1.1621146 1.1621146 1.1621146 1.1621146 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= 0.08333 0.08333 -0.08333 2 MATRIX SIZE= 42 WEIGHT= 8.00 EIGENVALUES ARE: -1.7380153 -1.7380153 -0.5135237 -0.5135237 -0.3193679 -0.3193679 -0.3097358 -0.3097358 0.5993380 0.5993380 0.8078821 0.8078821 0.8511572 0.8511572 0.8530378 0.8530378 0.8689608 0.8689608 0.8930365 0.8930365 0.8966898 0.8966898 0.9130468 0.9130468 0.9288228 0.9288228 0.9479487 0.9479487 0.9528871 0.9528871 1.1557025 1.1557025 1.1569319 1.1569319 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= 0.16667 0.16667 -0.16667 3 MATRIX SIZE= 38 WEIGHT= 8.00 EIGENVALUES ARE: -1.7323859 -1.7323859 -0.5281271 -0.5281271 -0.3469920 -0.3469920 -0.3144890 -0.3144890 0.6482252 0.6482252 0.7984226 0.7984226 0.8466582 0.8466582 0.8538806 0.8538806 0.8696155 0.8696155 0.8789636 0.8789636 0.8846309 0.8846309 0.9130800 0.9130800 0.9372676 0.9372676 0.9733697 0.9733697 0.9810991 0.9810991 1.1474133 1.1474133 1.1523791 1.1523791 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= 0.25000 0.25000 -0.25000 4 MATRIX SIZE= 38 WEIGHT= 8.00 EIGENVALUES ARE: -1.7244891 -1.7244891 -0.5513688 -0.5513688 -0.3772581 -0.3772581 -0.3208540 -0.3208540 0.6762316 0.6762316 0.8206802 0.8206802 0.8391830 0.8391830 0.8556057 0.8556057 0.8702985 0.8702985 0.8733714 0.8733714 0.8788935 0.8788935 0.9137096 0.9137096 0.9583370 0.9583370 0.9714021 0.9714021 0.9812887 0.9812887 1.1777205 1.1777205 1.1856237 1.1856237 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= 0.33333 0.33333 -0.33333 5 MATRIX SIZE= 38 WEIGHT= 8.00 EIGENVALUES ARE: -1.7163769 -1.7163769 -0.5779725 -0.5779725 -0.4010045 -0.4010045 -0.3273852 -0.3273852 0.6694648 0.6694648 0.8286821 0.8286821 0.8521909 0.8521909 0.8534430 0.8534430 0.8678232 0.8678232 0.8769853 0.8769853 0.8770228 0.8770228 0.9135587 0.9135587 0.9471886 0.9471886 0.9567224 0.9567224 1.0162208 1.0162208 1.2436854 1.2436854 1.2521265 1.2521265 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= 0.41667 0.41667 -0.41667 6 MATRIX SIZE= 38 WEIGHT= 8.00 EIGENVALUES ARE: -1.7102199 -1.7102199 -0.5983238 -0.5983238 -0.4146713 -0.4146713 -0.3318249 -0.3318249 0.6582199 0.6582199 0.8227612 0.8227612 0.8529939 0.8529939 0.8558335 0.8558335 0.8799270 0.8799270 0.8847235 0.8847235 0.8889401 0.8889401 0.9137433 0.9137433 0.9204565 0.9204565 0.9292940 0.9292940 1.0985243 1.0985243 1.3173441 1.3173441 1.3257176 1.3257176 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= 0.50000 0.50000 -0.50000 7 MATRIX SIZE= 38 WEIGHT= 4.00 EIGENVALUES ARE: -1.7079049 -1.7079049 -0.6057412 -0.6057412 -0.4189278 -0.4189278 -0.3333230 -0.3333230 0.6538251 0.6538251 0.8203382 0.8203382 0.8540604 0.8540604 0.8568983 0.8568983 0.8838926 0.8838926 0.8980905 0.8980905 0.9031338 0.9031338 0.9034029 0.9034029 0.9092544 0.9092544 0.9156426 0.9156426 1.1378229 1.1378229 1.3524981 1.3524981 1.3608337 1.3608337 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= 0.16667 0.00000 0.00000 8 MATRIX SIZE= 42 WEIGHT= 6.00 EIGENVALUES ARE: -1.7373658 -1.7373658 -0.5152231 -0.5152231 -0.3204880 -0.3204880 -0.3134909 -0.3134909 0.6066906 0.6066906 0.8037551 0.8037551 0.8488003 0.8488003 0.8515864 0.8515864 0.8673183 0.8673183 0.8925317 0.8925317 0.8950116 0.8950116 0.9091489 0.9091489 0.9207833 0.9207833 0.9598800 0.9598800 0.9641903 0.9641903 1.1288406 1.1288406 1.1749041 1.1749041 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= 0.25000 0.08333 -0.08333 9 MATRIX SIZE= 42 WEIGHT=24.00 EIGENVALUES ARE: -1.7329062 -1.7329062 -0.5261299 -0.5261299 -0.3419449 -0.3419449 -0.3180335 -0.3180335 0.6485698 0.6485698 0.7898374 0.7898374 0.8437860 0.8437860 0.8554492 0.8554492 0.8708751 0.8708751 0.8820406 0.8820406 0.8859349 0.8859349 0.9078993 0.9078993 0.9231661 0.9231661 0.9869862 0.9869862 0.9935882 0.9935882 1.1043574 1.1043574 1.1870516 1.1870516 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= 0.33333 0.16667 -0.16667 10 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7257668 -1.7257668 -0.5457334 -0.5457334 -0.3714255 -0.3714255 -0.3243883 -0.3243883 0.6889201 0.6889201 0.7945405 0.7945405 0.8338824 0.8338824 0.8567728 0.8567728 0.8717414 0.8717414 0.8739717 0.8739717 0.8797570 0.8797570 0.9076608 0.9076608 0.9338360 0.9338360 0.9870470 0.9870470 1.0028854 1.0028854 1.1299278 1.1299278 1.2148821 1.2148821 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= 0.41667 0.25000 -0.25000 11 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7176768 -1.7176768 -0.5702727 -0.5702727 -0.3970701 -0.3970701 -0.3313551 -0.3313551 0.6892186 0.6892186 0.8218556 0.8218556 0.8350572 0.8350572 0.8585778 0.8585778 0.8690951 0.8690951 0.8745163 0.8745163 0.8822151 0.8822151 0.9074971 0.9074971 0.9577860 0.9577860 0.9692184 0.9692184 0.9868595 0.9868595 1.2090171 1.2090171 1.2749725 1.2749725 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= 0.50000 0.33333 -0.33333 12 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7108429 -1.7108429 -0.5922183 -0.5922183 -0.4143035 -0.4143035 -0.3372212 -0.3372212 0.6781255 0.6781255 0.8119135 0.8119135 0.8491504 0.8491504 0.8565432 0.8565432 0.8756187 0.8756187 0.8787960 0.8787960 0.8884604 0.8884604 0.9043779 0.9043779 0.9320556 0.9320556 0.9631100 0.9631100 1.0382440 1.0382440 1.3030040 1.3030040 1.3377377 1.3377377 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= 0.58333 0.41667 -0.41667 13 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7072316 -1.7072316 -0.6037404 -0.6037404 -0.4218623 -0.4218623 -0.3399897 -0.3399897 0.6721752 0.6721752 0.8064117 0.8064117 0.8529790 0.8529790 0.8554057 0.8554057 0.8803944 0.8803944 0.8859204 0.8859204 0.8997513 0.8997513 0.9009834 0.9009834 0.9133349 0.9133349 0.9474995 0.9474995 1.0961473 1.0961473 1.3577150 1.3577150 1.3805557 1.3805557 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= 0.66667 0.50000 -0.50000 14 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7080048 -1.7080048 -0.6013645 -0.6013645 -0.4206097 -0.4206097 -0.3392777 -0.3392777 0.6744118 0.6744118 0.8078894 0.8078894 0.8527363 0.8527363 0.8553241 0.8553241 0.8796787 0.8796787 0.8827585 0.8827585 0.8968689 0.8968689 0.9028766 0.9028766 0.9180956 0.9180956 0.9480763 0.9480763 1.0864452 1.0864452 1.3112975 1.3112975 1.3993572 1.3993572 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= 0.75000 0.58333 -0.58333 15 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7128724 -1.7128724 -0.5855246 -0.5855246 -0.4100289 -0.4100289 -0.3350279 -0.3350279 0.6842690 0.6842690 0.8157078 0.8157078 0.8500885 0.8500885 0.8576043 0.8576043 0.8727713 0.8727713 0.8765137 0.8765137 0.8877347 0.8877347 0.9072943 0.9072943 0.9404822 0.9404822 0.9653566 0.9653566 1.0198689 1.0198689 1.2287565 1.2287565 1.3535682 1.3535682 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= 0.83333 0.66667 -0.66667 16 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7203943 -1.7203943 -0.5619514 -0.5619514 -0.3898564 -0.3898564 -0.3283052 -0.3283052 0.6953663 0.6953663 0.8223288 0.8223288 0.8307926 0.8307926 0.8563676 0.8563676 0.8672057 0.8672057 0.8743801 0.8743801 0.8802488 0.8802488 0.9090131 0.9090131 0.9515749 0.9515749 0.9716762 0.9716762 0.9920757 0.9920757 1.1489082 1.1489082 1.2737734 1.2737734 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= 0.91667 0.75000 -0.75000 17 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7283892 -1.7283892 -0.5385561 -0.5385561 -0.3622926 -0.3622926 -0.3208384 -0.3208384 0.6807659 0.6807659 0.7910576 0.7910576 0.8393937 0.8393937 0.8553276 0.8553276 0.8710891 0.8710891 0.8750134 0.8750134 0.8820004 0.8820004 0.9101480 0.9101480 0.9326817 0.9326817 0.9838962 0.9838962 1.0037392 1.0037392 1.1049129 1.1049129 1.2073306 1.2073306 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 0.83333 -0.83333 18 MATRIX SIZE= 42 WEIGHT=12.00 EIGENVALUES ARE: -1.7347975 -1.7347975 -0.5216852 -0.5216852 -0.3349120 -0.3349120 -0.3141488 -0.3141488 0.6313722 0.6313722 0.7973142 0.7973142 0.8473555 0.8473555 0.8528891 0.8528891 0.8683686 0.8683686 0.8837068 0.8837068 0.8886544 0.8886544 0.9110822 0.9110822 0.9277940 0.9277940 0.9713332 0.9713332 0.9770807 0.9770807 1.1228561 1.1228561 1.1727498 1.1727498 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= 0.33333 0.00000 0.00000 19 MATRIX SIZE= 42 WEIGHT= 6.00 EIGENVALUES ARE: -1.7298520 -1.7298520 -0.5330350 -0.5330350 -0.3510357 -0.3510357 -0.3275407 -0.3275407 0.6756503 0.6756503 0.7704782 0.7704782 0.8377003 0.8377003 0.8556299 0.8556299 0.8718777 0.8718777 0.8809909 0.8809909 0.8833505 0.8833505 0.9003970 0.9003970 0.9126386 0.9126386 1.0234933 1.0234933 1.0314836 1.0314836 1.0623964 1.0623964 1.2096780 1.2096780 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= 0.41667 0.08333 -0.08333 20 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7238849 -1.7238849 -0.5477151 -0.5477151 -0.3735429 -0.3735429 -0.3353472 -0.3353472 0.7107191 0.7107191 0.7558913 0.7558913 0.8306628 0.8306628 0.8598923 0.8598923 0.8746315 0.8746315 0.8773273 0.8773273 0.8806590 0.8806590 0.8989981 0.8989981 0.9128234 0.9128234 1.0099691 1.0099691 1.0570994 1.0570994 1.1069743 1.1069743 1.2397089 1.2397089 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= 0.50000 0.16667 -0.16667 21 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7165362 -1.7165362 -0.5675608 -0.5675608 -0.3979847 -0.3979847 -0.3436241 -0.3436241 0.7131076 0.7131076 0.7801692 0.7801692 0.8226570 0.8226570 0.8618307 0.8618307 0.8702243 0.8702243 0.8751358 0.8751358 0.8850734 0.8850734 0.8997138 0.8997138 0.9225275 0.9225275 0.9766811 0.9766811 1.0538555 1.0538555 1.2064541 1.2064541 1.2952260 1.2952260 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= 0.58333 0.25000 -0.25000 22 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7096975 -1.7096975 -0.5868260 -0.5868260 -0.4172313 -0.4172313 -0.3512490 -0.3512490 0.7052934 0.7052934 0.7935917 0.7935917 0.8312951 0.8312951 0.8590059 0.8590059 0.8718119 0.8718119 0.8784335 0.8784335 0.8903239 0.8903239 0.8989278 0.8989278 0.9336220 0.9336220 0.9762617 0.9762617 1.0318632 1.0318632 1.3256556 1.3256556 1.3543187 1.3543187 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= 0.66667 0.33333 -0.33333 23 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7053217 -1.7053217 -0.5990483 -0.5990483 -0.4284506 -0.4284506 -0.3556278 -0.3556278 0.7052739 0.7052739 0.7860035 0.7860035 0.8474473 0.8474473 0.8565846 0.8565846 0.8734543 0.8734543 0.8835603 0.8835603 0.8975238 0.8975238 0.9001154 0.9001154 0.9214155 0.9214155 1.0091869 1.0091869 1.0215976 1.0215976 1.3659825 1.3659825 1.4318208 1.4318208 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= 0.75000 0.41667 -0.41667 24 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7047461 -1.7047461 -0.6005618 -0.6005618 -0.4312552 -0.4312552 -0.3555296 -0.3555296 0.7139295 0.7139295 0.7824502 0.7824502 0.8515921 0.8515921 0.8560747 0.8560747 0.8729006 0.8729006 0.8834235 0.8834235 0.9017505 0.9017505 0.9023533 0.9023533 0.9157325 0.9157325 0.9998111 0.9998111 1.0342404 1.0342404 1.3108202 1.3108202 1.4746087 1.4746087 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= 0.83333 0.50000 -0.50000 25 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7081240 -1.7081240 -0.5910446 -0.5910446 -0.4244231 -0.4244231 -0.3505355 -0.3505355 0.7286085 0.7286085 0.7888970 0.7888970 0.8488542 0.8488542 0.8578477 0.8578477 0.8721198 0.8721198 0.8811508 0.8811508 0.8972639 0.8972639 0.9026776 0.9026776 0.9279336 0.9279336 0.9925336 0.9925336 1.0058894 1.0058894 1.2222998 1.2222998 1.4673855 1.4673855 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= 0.91667 0.58333 -0.58333 26 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7144495 -1.7144495 -0.5741882 -0.5741882 -0.4082849 -0.4082849 -0.3420253 -0.3420253 0.7440929 0.7440929 0.8027154 0.8027154 0.8231093 0.8231093 0.8585981 0.8585981 0.8662594 0.8662594 0.8773333 0.8773333 0.8881987 0.8881987 0.9046663 0.9046663 0.9360766 0.9360766 0.9571151 0.9571151 1.0271220 1.0271220 1.1323194 1.1323194 1.3940572 1.3940572 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 0.66667 -0.66667 27 MATRIX SIZE= 38 WEIGHT=12.00 EIGENVALUES ARE: -1.7218725 -1.7218725 -0.5548794 -0.5548794 -0.3850846 -0.3850846 -0.3314430 -0.3314430 0.7347365 0.7347365 0.7815580 0.7815580 0.8253014 0.8253014 0.8559579 0.8559579 0.8668936 0.8668936 0.8762440 0.8762440 0.8797599 0.8797599 0.9065683 0.9065683 0.9279314 0.9279314 0.9744225 0.9744225 1.0557667 1.0557667 1.0632494 1.0632494 1.2923484 1.2923484 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= 0.50000 0.00000 0.00000 28 MATRIX SIZE= 42 WEIGHT= 6.00 EIGENVALUES ARE: -1.7193760 -1.7193760 -0.5582965 -0.5582965 -0.3867517 -0.3867517 -0.3462307 -0.3462307 0.7092722 0.7092722 0.7255586 0.7255586 0.8426877 0.8426877 0.8590581 0.8590581 0.8709642 0.8709642 0.8754876 0.8754876 0.8793931 0.8793931 0.8894396 0.8894396 0.9044438 0.9044438 1.0357483 1.0357483 1.1119899 1.1119899 1.1212547 1.1212547 1.2564056 1.2564056 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= 0.58333 0.08333 -0.08333 29 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7131987 -1.7131987 -0.5730289 -0.5730289 -0.4047897 -0.4047897 -0.3554630 -0.3554630 0.6987288 0.6987288 0.7183208 0.7183208 0.8483458 0.8483458 0.8640472 0.8640472 0.8692298 0.8692298 0.8764611 0.8764611 0.8879674 0.8879674 0.8926192 0.8926192 0.9051095 0.9051095 1.0304897 1.0304897 1.1412610 1.1412610 1.2080644 1.2080644 1.3035890 1.3035890 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= 0.66667 0.16667 -0.16667 30 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7071166 -1.7071166 -0.5878502 -0.5878502 -0.4220339 -0.4220339 -0.3653531 -0.3653531 0.6880532 0.6880532 0.7419182 0.7419182 0.8418865 0.8418865 0.8607252 0.8607252 0.8681812 0.8681812 0.8786326 0.8786326 0.8903585 0.8903585 0.8944933 0.8944933 0.9093788 0.9093788 1.0169062 1.0169062 1.1246283 1.1246283 1.3401767 1.3401767 1.3651308 1.3651308 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= 0.75000 0.25000 -0.25000 31 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7027208 -1.7027208 -0.5974007 -0.5974007 -0.4349874 -0.4349874 -0.3722508 -0.3722508 0.6887576 0.6887576 0.7804291 0.7804291 0.8371648 0.8371648 0.8577785 0.8577785 0.8678230 0.8678230 0.8804884 0.8804884 0.8953502 0.8953502 0.8977647 0.8977647 0.9141650 0.9141650 1.0105487 1.0105487 1.0972054 1.0972054 1.3768609 1.3768609 1.4758145 1.4758145 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= 0.83333 0.33333 -0.33333 32 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7013433 -1.7013433 -0.5992197 -0.5992197 -0.4418426 -0.4418426 -0.3729320 -0.3729320 0.7026795 0.7026795 0.8072125 0.8072125 0.8424854 0.8424854 0.8563060 0.8563060 0.8681411 0.8681411 0.8812006 0.8812006 0.8997230 0.8997230 0.9015826 0.9015826 0.9147963 0.9147963 0.9991491 0.9991491 1.0740492 1.0740492 1.3202582 1.3202582 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= 0.91667 0.41667 -0.41667 33 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7033647 -1.7033647 -0.5950615 -0.5950615 -0.4396272 -0.4396272 -0.3674010 -0.3674010 0.7286043 0.7286043 0.8119823 0.8119823 0.8473428 0.8473428 0.8567837 0.8567837 0.8708013 0.8708013 0.8811423 0.8811423 0.9026867 0.9026867 0.9046845 0.9046845 0.9199334 0.9199334 0.9651523 0.9651523 1.0602876 1.0602876 1.2343692 1.2343692 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 0.50000 -0.50000 34 MATRIX SIZE= 40 WEIGHT=12.00 EIGENVALUES ARE: -1.7082432 -1.7082432 -0.5859428 -0.5859428 -0.4274645 -0.4274645 -0.3564066 -0.3564066 0.7602959 0.7602959 0.8068371 0.8068371 0.8229491 0.8229491 0.8563133 0.8563133 0.8677967 0.8677967 0.8794267 0.8794267 0.8945032 0.8945032 0.9016557 0.9016557 0.9307433 0.9307433 0.9368010 0.9368010 1.0511152 1.0511152 1.1585957 1.1585957 1.4890414 1.4890414 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= 0.66667 0.00000 0.00000 35 MATRIX SIZE= 40 WEIGHT= 6.00 EIGENVALUES ARE: -1.7085363 -1.7085363 -0.5836521 -0.5836521 -0.4166259 -0.4166259 -0.3637941 -0.3637941 0.6666086 0.6666086 0.6874792 0.6874792 0.8619538 0.8619538 0.8630700 0.8630700 0.8647810 0.8647810 0.8774972 0.8774972 0.8890030 0.8890030 0.8900456 0.8900456 0.9008140 0.9008140 1.1098237 1.1098237 1.2209850 1.2209850 1.2327109 1.2327109 1.3073008 1.3073008 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= 0.75000 0.08333 -0.08333 36 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7036820 -1.7036820 -0.5941447 -0.5941447 -0.4285773 -0.4285773 -0.3722417 -0.3722417 0.6513979 0.6513979 0.6854852 0.6854852 0.8599183 0.8599183 0.8620106 0.8620106 0.8659871 0.8659871 0.8802460 0.8802460 0.8917599 0.8917599 0.8965867 0.8965867 0.9008719 0.9008719 1.1228464 1.1228464 1.2357732 1.2357732 1.3379676 1.3379676 1.3662213 1.3662213 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= 0.83333 0.16667 -0.16667 37 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7000520 -1.7000520 -0.6003993 -0.6003993 -0.4386646 -0.4386646 -0.3812441 -0.3812441 0.6521575 0.6521575 0.7176459 0.7176459 0.8560359 0.8560359 0.8582927 0.8582927 0.8666291 0.8666291 0.8804506 0.8804506 0.8947681 0.8947681 0.8991735 0.8991735 0.9054752 0.9054752 1.0959502 1.0959502 1.2042049 1.2042049 1.3901881 1.3901881 1.4928708 1.4928708 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= 0.91667 0.25000 -0.25000 38 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.6986531 -1.6986531 -0.6013568 -0.6013568 -0.4463425 -0.4463425 -0.3847296 -0.3847296 0.6663383 0.6663383 0.7761411 0.7761411 0.8529512 0.8529512 0.8562843 0.8562843 0.8652834 0.8652834 0.8788310 0.8788310 0.8969447 0.8969447 0.9011914 0.9011914 0.9067577 0.9067577 1.0487672 1.0487672 1.1645351 1.1645351 1.3436089 1.3436089 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 0.33333 -0.33333 39 MATRIX SIZE= 38 WEIGHT=12.00 EIGENVALUES ARE: -1.6998608 -1.6998608 -0.5979407 -0.5979407 -0.4476782 -0.4476782 -0.3795588 -0.3795588 0.6936014 0.6936014 0.8384188 0.8384188 0.8505228 0.8505228 0.8548056 0.8548056 0.8615231 0.8615231 0.8756856 0.8756856 0.9017653 0.9017653 0.9033696 0.9033696 0.9130901 0.9130901 0.9923277 0.9923277 1.1180470 1.1180470 1.2767494 1.2767494 1.4888812 1.4888812 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= 0.83333 0.00000 0.00000 40 MATRIX SIZE= 38 WEIGHT= 6.00 EIGENVALUES ARE: -1.7003281 -1.7003281 -0.6016130 -0.6016130 -0.4355458 -0.4355458 -0.3756854 -0.3756854 0.6225607 0.6225607 0.6621626 0.6621626 0.8630497 0.8630497 0.8659539 0.8659539 0.8688144 0.8688144 0.8837204 0.8837204 0.8966315 0.8966315 0.9015230 0.9015230 0.9016383 0.9016383 1.2316732 1.2316732 1.3425047 1.3425047 1.3446383 1.3446383 1.3602784 1.3602784 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= 0.91667 0.08333 -0.08333 41 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.6980321 -1.6980321 -0.6057868 -0.6057868 -0.4410500 -0.4410500 -0.3814219 -0.3814219 0.6201320 0.6201320 0.6687493 0.6687493 0.8596367 0.8596367 0.8649840 0.8649840 0.8689206 0.8689206 0.8836456 0.8836456 0.8982307 0.8982307 0.9035973 0.9035973 0.9051312 0.9051312 1.2156487 1.2156487 1.3144752 1.3144752 1.4063545 1.4063545 1.4662095 1.4662095 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 0.16667 -0.16667 42 MATRIX SIZE= 40 WEIGHT=12.00 EIGENVALUES ARE: -1.6974399 -1.6974399 -0.6049047 -0.6049047 -0.4448368 -0.4448368 -0.3869859 -0.3869859 0.6372868 0.6372868 0.7098968 0.7098968 0.8569595 0.8569595 0.8615627 0.8615627 0.8667517 0.8667517 0.8805576 0.8805576 0.8967403 0.8967403 0.9020553 0.9020553 0.9036402 0.9036402 1.1388119 1.1388119 1.2522798 1.2522798 1.3797488 1.3797488 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 0.00000 0.00000 43 MATRIX SIZE= 40 WEIGHT= 3.00 EIGENVALUES ARE: -1.6972931 -1.6972931 -0.6083449 -0.6083449 -0.4422017 -0.4422017 -0.3799963 -0.3799963 0.6058384 0.6058384 0.6534681 0.6534681 0.8618910 0.8618910 0.8664578 0.8664578 0.8698432 0.8698432 0.8850571 0.8850571 0.9002589 0.9002589 0.9056569 0.9056569 0.9057950 0.9057950 1.2940430 1.2940430 1.3642273 1.3642273 1.4180038 1.4180038 1.4311514 1.4311514 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= 0.33333 0.16667 0.00000 44 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7277224 -1.7277224 -0.5391670 -0.5391670 -0.3624924 -0.3624924 -0.3260204 -0.3260204 0.6925698 0.6925698 0.7747858 0.7747858 0.8345964 0.8345964 0.8565201 0.8565201 0.8718045 0.8718045 0.8762403 0.8762403 0.8819184 0.8819184 0.9047902 0.9047902 0.9206817 0.9206817 0.9955690 0.9955690 1.0308095 1.0308095 1.0855344 1.0855344 1.2199790 1.2199790 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= 0.41667 0.25000 -0.08333 45 MATRIX SIZE= 38 WEIGHT=48.00 EIGENVALUES ARE: -1.7204458 -1.7204458 -0.5583722 -0.5583722 -0.3881520 -0.3881520 -0.3347678 -0.3347678 0.7233506 0.7233506 0.7877745 0.7877745 0.8201322 0.8201322 0.8596148 0.8596148 0.8685076 0.8685076 0.8766976 0.8766976 0.8827177 0.8827177 0.9042752 0.9042752 0.9267272 0.9267272 0.9728759 0.9728759 1.0408616 1.0408616 1.1236539 1.1236539 1.2896548 1.2896548 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 0.33333 -0.16667 46 MATRIX SIZE= 38 WEIGHT=48.00 EIGENVALUES ARE: -1.7129803 -1.7129803 -0.5798078 -0.5798078 -0.4103208 -0.4103208 -0.3432340 -0.3432340 0.7154903 0.7154903 0.8027251 0.8027251 0.8315542 0.8315542 0.8592115 0.8592115 0.8687038 0.8687038 0.8774202 0.8774202 0.8881555 0.8881555 0.9029554 0.9029554 0.9441507 0.9441507 0.9575128 0.9575128 1.0186938 1.0186938 1.2089617 1.2089617 1.3753465 1.3753465 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= 0.58333 0.41667 -0.25000 47 MATRIX SIZE= 38 WEIGHT=48.00 EIGENVALUES ARE: -1.7073535 -1.7073535 -0.5961302 -0.5961302 -0.4239295 -0.4239295 -0.3493452 -0.3493452 0.7067661 0.7067661 0.7889476 0.7889476 0.8490652 0.8490652 0.8566605 0.8566605 0.8734106 0.8734106 0.8822533 0.8822533 0.8961130 0.8961130 0.9010425 0.9010425 0.9236921 0.9236921 0.9909867 0.9909867 1.0234217 1.0234217 1.2963022 1.2963022 1.4376145 1.4376145 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= 0.66667 0.50000 -0.33333 48 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7052666 -1.7052666 -0.6023033 -0.6023033 -0.4285202 -0.4285202 -0.3516127 -0.3516127 0.7036560 0.7036560 0.7834699 0.7834699 0.8513919 0.8513919 0.8554777 0.8554777 0.8750095 0.8750095 0.8840817 0.8840817 0.9002910 0.9002910 0.9020857 0.9020857 0.9132171 0.9132171 0.9857565 0.9857565 1.0520669 1.0520669 1.3372714 1.3372714 1.4523647 1.4523647 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= 0.50000 0.16667 0.00000 49 MATRIX SIZE= 38 WEIGHT=24.00 EIGENVALUES ARE: -1.7178447 -1.7178447 -0.5623072 -0.5623072 -0.3929418 -0.3929418 -0.3454385 -0.3454385 0.7292363 0.7292363 0.7412234 0.7412234 0.8287627 0.8287627 0.8621904 0.8621904 0.8697135 0.8697135 0.8763926 0.8763926 0.8843280 0.8843280 0.8964962 0.8964962 0.9104247 0.9104247 0.9914697 0.9914697 1.1156099 1.1156099 1.1287217 1.1287217 1.2949452 1.2949452 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= 0.58333 0.25000 -0.08333 50 MATRIX SIZE= 38 WEIGHT=48.00 EIGENVALUES ARE: -1.7111037 -1.7111037 -0.5791007 -0.5791007 -0.4131572 -0.4131572 -0.3559393 -0.3559393 0.7227639 0.7227639 0.7626959 0.7626959 0.8242477 0.8242477 0.8620368 0.8620368 0.8668542 0.8668542 0.8795688 0.8795688 0.8895972 0.8895972 0.8978101 0.8978101 0.9154219 0.9154219 0.9710537 0.9710537 1.1054891 1.1054891 1.2159347 1.2159347 1.3859528 1.3859528 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= 0.66667 0.33333 -0.16667 51 MATRIX SIZE= 40 WEIGHT=48.00 EIGENVALUES ARE: -1.7054622 -1.7054622 -0.5929976 -0.5929976 -0.4284486 -0.4284486 -0.3646769 -0.3646769 0.7185989 0.7185989 0.7804361 0.7804361 0.8297509 0.8297509 0.8591591 0.8591591 0.8685924 0.8685924 0.8826056 0.8826056 0.8965184 0.8965184 0.8991113 0.8991113 0.9228529 0.9228529 0.9723211 0.9723211 1.0788771 1.0788771 1.3069562 1.3069562 1.4704369 1.4704369 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= 0.75000 0.41667 -0.25000 52 MATRIX SIZE= 38 WEIGHT=48.00 EIGENVALUES ARE: -1.7026119 -1.7026119 -0.5993454 -0.5993454 -0.4368686 -0.4368686 -0.3685452 -0.3685452 0.7251544 0.7251544 0.7764463 0.7764463 0.8443414 0.8443414 0.8558230 0.8558230 0.8697702 0.8697702 0.8825822 0.8825822 0.8990756 0.8990756 0.9019034 0.9019034 0.9171688 0.9171688 0.9935520 0.9935520 1.0541461 1.0541461 1.3302186 1.3302186 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= 0.83333 0.50000 -0.33333 53 MATRIX SIZE= 38 WEIGHT=48.00 EIGENVALUES ARE: -1.7033416 -1.7033416 -0.5972321 -0.5972321 -0.4364711 -0.4364711 -0.3663709 -0.3663709 0.7425803 0.7425803 0.7712679 0.7712679 0.8479032 0.8479032 0.8568034 0.8568034 0.8692706 0.8692706 0.8845471 0.8845471 0.9011428 0.9011428 0.9050615 0.9050615 0.9175311 0.9175311 0.9835931 0.9835931 1.0492914 1.0492914 1.2859456 1.2859456 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= 0.91667 0.58333 -0.41667 54 MATRIX SIZE= 38 WEIGHT=48.00 EIGENVALUES ARE: -1.7074857 -1.7074857 -0.5877747 -0.5877747 -0.4268281 -0.4268281 -0.3588198 -0.3588198 0.7646070 0.7646070 0.7746541 0.7746541 0.8270972 0.8270972 0.8586836 0.8586836 0.8657971 0.8657971 0.8830997 0.8830997 0.8965764 0.8965764 0.9030647 0.9030647 0.9288732 0.9288732 0.9416198 0.9416198 1.0652047 1.0652047 1.2028880 1.2028880 1.4860365 1.4860365 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 0.66667 -0.50000 55 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7137966 -1.7137966 -0.5739717 -0.5739717 -0.4092752 -0.4092752 -0.3475596 -0.3475596 0.7720251 0.7720251 0.7811652 0.7811652 0.7972751 0.7972751 0.8603150 0.8603150 0.8642070 0.8642070 0.8785523 0.8785523 0.8872774 0.8872774 0.9028470 0.9028470 0.9217498 0.9217498 0.9486889 0.9486889 1.0818167 1.0818167 1.1240303 1.1240303 1.3979432 1.3979432 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= 0.66667 0.16667 0.00000 56 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7077301 -1.7077301 -0.5854324 -0.5854324 -0.4195040 -0.4195040 -0.3659302 -0.3659302 0.6879282 0.6879282 0.7078843 0.7078843 0.8505514 0.8505514 0.8618479 0.8618479 0.8658535 0.8658535 0.8790118 0.8790118 0.8894807 0.8894807 0.8934791 0.8934791 0.9029998 0.9029998 1.0393884 1.0393884 1.2108755 1.2108755 1.2273926 1.2273926 1.3796376 1.3796376 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= 0.75000 0.25000 -0.08333 57 MATRIX SIZE= 40 WEIGHT=48.00 EIGENVALUES ARE: -1.7028201 -1.7028201 -0.5949274 -0.5949274 -0.4322032 -0.4322032 -0.3765317 -0.3765317 0.6844455 0.6844455 0.7326752 0.7326752 0.8455401 0.8455401 0.8597386 0.8597386 0.8663094 0.8663094 0.8816396 0.8816396 0.8945042 0.8945042 0.8985700 0.8985700 0.9070092 0.9070092 1.0267219 1.0267219 1.1831969 1.1831969 1.3204033 1.3204033 1.4827700 1.4827700 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= 0.83333 0.33333 -0.16667 58 MATRIX SIZE= 40 WEIGHT=48.00 EIGENVALUES ARE: -1.6999439 -1.6999439 -0.5996252 -0.5996252 -0.4417635 -0.4417635 -0.3832305 -0.3832305 0.6904648 0.6904648 0.7795575 0.7795575 0.8395696 0.8395696 0.8561645 0.8561645 0.8666690 0.8666690 0.8805902 0.8805902 0.8972694 0.8972694 0.9010257 0.9010257 0.9099194 0.9099194 1.0074745 1.0074745 1.1395019 1.1395019 1.3474020 1.3474020 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= 0.91667 0.41667 -0.25000 59 MATRIX SIZE= 40 WEIGHT=48.00 EIGENVALUES ARE: -1.6998676 -1.6998676 -0.5987170 -0.5987170 -0.4454730 -0.4454730 -0.3819206 -0.3819206 0.7091490 0.7091490 0.8182497 0.8182497 0.8431077 0.8431077 0.8523318 0.8523318 0.8653730 0.8653730 0.8809264 0.8809264 0.9015892 0.9015892 0.9040449 0.9040449 0.9147626 0.9147626 0.9768249 0.9768249 1.1069361 1.1069361 1.3050006 1.3050006 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 0.50000 -0.33333 60 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7026410 -1.7026410 -0.5943339 -0.5943339 -0.4402743 -0.4402743 -0.3729442 -0.3729442 0.7380064 0.7380064 0.8202564 0.8202564 0.8291270 0.8291270 0.8589849 0.8589849 0.8637637 0.8637637 0.8861266 0.8861266 0.9032911 0.9032911 0.9069285 0.9069285 0.9215323 0.9215323 0.9417548 0.9417548 1.0940926 1.0940926 1.2398282 1.2398282 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= 0.83333 0.16667 0.00000 61 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7000851 -1.7000851 -0.6007579 -0.6007579 -0.4366958 -0.4366958 -0.3802817 -0.3802817 0.6442148 0.6442148 0.6856065 0.6856065 0.8592985 0.8592985 0.8614817 0.8614817 0.8673148 0.8673148 0.8825198 0.8825198 0.8948576 0.8948576 0.9007151 0.9007151 0.9047657 0.9047657 1.1314513 1.1314513 1.2813130 1.2813130 1.3481707 1.3481707 1.4700909 1.4700909 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= 0.91667 0.25000 -0.08333 62 MATRIX SIZE= 40 WEIGHT=48.00 EIGENVALUES ARE: -1.6979704 -1.6979704 -0.6030364 -0.6030364 -0.4427219 -0.4427219 -0.3888090 -0.3888090 0.6554856 0.6554856 0.7186214 0.7186214 0.8555792 0.8555792 0.8579566 0.8579566 0.8678806 0.8678806 0.8817541 0.8817541 0.8972673 0.8972673 0.9018401 0.9018401 0.9049428 0.9049428 1.0944735 1.0944735 1.2238291 1.2238291 1.3890359 1.3890359 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 0.33333 -0.16667 63 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.6979108 -1.6979108 -0.6014017 -0.6014017 -0.4467704 -0.4467704 -0.3905430 -0.3905430 0.6772300 0.6772300 0.7784654 0.7784654 0.8513464 0.8513464 0.8530113 0.8530113 0.8650753 0.8650753 0.8792901 0.8792901 0.8977773 0.8977773 0.9002857 0.9002857 0.9078289 0.9078289 1.0323930 1.0323930 1.1598691 1.1598691 1.3546220 1.3546220 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 0.16667 0.00000 64 MATRIX SIZE= 40 WEIGHT=12.00 EIGENVALUES ARE: -1.6972704 -1.6972704 -0.6065272 -0.6065272 -0.4428804 -0.4428804 -0.3856125 -0.3856125 0.6276406 0.6276406 0.6776752 0.6776752 0.8584923 0.8584923 0.8632725 0.8632725 0.8678444 0.8678444 0.8828652 0.8828652 0.8965083 0.8965083 0.9012750 0.9012750 0.9033158 0.9033158 1.1864853 1.1864853 1.2927548 1.2927548 1.4226732 1.4226732 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= 0.66667 0.33333 0.00000 65 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.7055243 -1.7055243 -0.5895225 -0.5895225 -0.4281952 -0.4281952 -0.3694730 -0.3694730 0.7402593 0.7402593 0.7618132 0.7618132 0.8194298 0.8194298 0.8613649 0.8613649 0.8640408 0.8640408 0.8849405 0.8849405 0.8971003 0.8971003 0.9036869 0.9036869 0.9149647 0.9149647 0.9576939 0.9576939 1.1490938 1.1490938 1.2282203 1.2282203 1.4935581 1.4935581 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= 0.75000 0.41667 -0.08333 66 MATRIX SIZE= 40 WEIGHT=48.00 EIGENVALUES ARE: -1.7013977 -1.7013977 -0.5965684 -0.5965684 -0.4390767 -0.4390767 -0.3802825 -0.3802825 0.7359318 0.7359318 0.7843500 0.7843500 0.8262001 0.8262001 0.8564661 0.8564661 0.8665528 0.8665528 0.8846262 0.8846262 0.9011974 0.9011974 0.9043581 0.9043581 0.9201834 0.9201834 0.9537172 0.9537172 1.1216346 1.1216346 1.2991041 1.2991041 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= 0.83333 0.50000 -0.16667 67 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.6998832 -1.6998832 -0.5991939 -0.5991939 -0.4429948 -0.4429948 -0.3845361 -0.3845361 0.7340504 0.7340504 0.7865188 0.7865188 0.8438143 0.8438143 0.8485270 0.8485270 0.8673951 0.8673951 0.8810963 0.8810963 0.9016451 0.9016451 0.9050504 0.9050504 0.9205161 0.9205161 0.9598192 0.9598192 1.0993504 1.0993504 1.3268600 1.3268600 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= 0.83333 0.33333 0.00000 68 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.6994219 -1.6994219 -0.5990867 -0.5990867 -0.4396900 -0.4396900 -0.3890198 -0.3890198 0.6979972 0.6979972 0.7490082 0.7490082 0.8411832 0.8411832 0.8574662 0.8574662 0.8668526 0.8668526 0.8830547 0.8830547 0.8988550 0.8988550 0.9038987 0.9038987 0.9096186 0.9096186 1.0086954 1.0086954 1.1826647 1.1826647 1.3487014 1.3487014 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= 0.91667 0.41667 -0.08333 69 MATRIX SIZE= 40 WEIGHT=48.00 EIGENVALUES ARE: -1.6978751 -1.6978751 -0.6000619 -0.6000619 -0.4436909 -0.4436909 -0.3964302 -0.3964302 0.7109198 0.7109198 0.7915545 0.7915545 0.8364920 0.8364920 0.8497671 0.8497671 0.8675611 0.8675611 0.8819708 0.8819708 0.9002930 0.9002930 0.9022972 0.9022972 0.9186384 0.9186384 0.9800553 0.9800553 1.1310677 1.1310677 1.3823773 1.3823773 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 0.50000 -0.16667 70 MATRIX SIZE= 40 WEIGHT=24.00 EIGENVALUES ARE: -1.6986103 -1.6986103 -0.5988860 -0.5988860 -0.4443079 -0.4443079 -0.3928624 -0.3928624 0.7257705 0.7257705 0.8183625 0.8183625 0.8247031 0.8247031 0.8460014 0.8460014 0.8655798 0.8655798 0.8823116 0.8823116 0.9009151 0.9009151 0.9035553 0.9035553 0.9318969 0.9318969 0.9439812 0.9439812 1.1173631 1.1173631 1.3493447 1.3493447 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 0.33333 0.00000 71 MATRIX SIZE= 40 WEIGHT=12.00 EIGENVALUES ARE: -1.6971903 -1.6971903 -0.6023715 -0.6023715 -0.4432364 -0.4432364 -0.3972924 -0.3972924 0.6822537 0.6822537 0.7434391 0.7434391 0.8503721 0.8503721 0.8530322 0.8530322 0.8677569 0.8677569 0.8822393 0.8822393 0.8982342 0.8982342 0.9007501 0.9007501 0.9095722 0.9095722 1.0447513 1.0447513 1.1705585 1.1705585 1.4231908 1.4231908 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 0.50000 0.00000 72 MATRIX SIZE= 40 WEIGHT= 6.00 EIGENVALUES ARE: -1.6971211 -1.6971211 -0.6000703 -0.6000703 -0.4427579 -0.4427579 -0.4033591 -0.4033591 0.7215331 0.7215331 0.8182062 0.8182062 0.8244154 0.8244154 0.8390386 0.8390386 0.8679562 0.8679562 0.8832175 0.8832175 0.9000927 0.9000927 0.9027049 0.9027049 0.9407972 0.9407972 0.9470082 0.9470082 1.1124880 1.1124880 1.4236194 1.4236194 0 EIGENVALUES BELOW THE ENERGY ******************************************************** TOTAL NUMBER OF K-POINTS: 72 TOTAL TIME: 0.170000000000000 read: 0.000000000000000E+000 alm: 0.000000000000000E+000 hmsec: 0.130000000000000 write: 3.000000000000003E-002