Input 10-intersite.02-silicon.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
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 | -2.228798584100000e+02 | -2.228798547800000e+02 | 3.980000000000000e-06 | -3.630000009025025e-06 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330262010000000e+00 | -8.330261000000000e+00 | 3.230000000000000e-06 | -1.010000000079003e-06 | PASS |
| Hartree energy | 1.729323353000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 1.170000000882965e-06 | PASS |
| Exchange energy | -7.519452794999999e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -5.599999894911889e-07 | PASS |
| Correlation energy | -1.006156416000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 5.999999963535174e-08 | PASS |
| Kinetic energy | 8.936860818000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 1.479999994558057e-06 | PASS |
| External energy | -3.699816975000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -2.150000007361541e-06 | PASS |
| Hubbard energy | 5.415811400000000e+00 | 5.415811560000000e+00 | 5.390000000000000e-07 | -1.599999999157831e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851000000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.810000000018741e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.509000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -4.000000000000639e-08 | PASS |