Input 10-intersite.02-silicon.inp
Commits >
Commit ff858744384f796bd1ad65ff45f26dd2d219c42c >
Run foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.228798569200000e+02 | -2.228798547900000e+02 | 2.400000000000000e-06 | -2.130000012812161e-06 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330263470000000e+00 | -8.330265860000001e+00 | 6.520000000000000e-06 | 2.390000000573878e-06 | PASS |
| Hartree energy | 1.729323357000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 1.210000004192580e-06 | PASS |
| Exchange energy | -7.519452797000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -5.799999911459963e-07 | PASS |
| Correlation energy | -1.006156415000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 6.999999868639861e-08 | PASS |
| Kinetic energy | 8.936860803000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 1.330000003463283e-06 | PASS |
| External energy | -3.699816962000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -2.020000003710720e-06 | PASS |
| Hubbard energy | 5.415811340000000e+00 | 5.415811280000000e+00 | 5.940000000000001e-07 | 6.000000052353016e-08 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851200000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.830000000008214e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.508000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -5.000000000000122e-08 | PASS |