Input 10-intersite.02-silicon.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.228798539200000e+02 | -2.228798547900000e+02 | 2.750000000000000e-06 | 8.700000080352766e-07 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330263049999999e+00 | -8.330265860000001e+00 | 6.520000000000000e-06 | 2.810000001574053e-06 | PASS |
| Hartree energy | 1.729323329000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 9.300000023415578e-07 | PASS |
| Exchange energy | -7.519452788000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -4.899999908047903e-07 | PASS |
| Correlation energy | -1.006156422000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 8.936860778000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 1.080000004094472e-06 | PASS |
| External energy | -3.699816905000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -1.450000006286700e-06 | PASS |
| Hubbard energy | 5.415811820000000e+00 | 5.415811280000000e+00 | 2.710000000000000e-06 | 5.400000002708794e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851100000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.820000000013478e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.512000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -1.000000000000160e-08 | PASS |