Input 10-intersite.02-silicon.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_autotools: [foss2022a-cuda-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 | -2.228798574500000e+02 | -2.228798547800000e+02 | 3.980000000000000e-06 | -2.670000014859397e-06 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330263400000000e+00 | -8.330261000000000e+00 | 3.230000000000000e-06 | -2.399999999624924e-06 | PASS |
| Hartree energy | 1.729323325000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 8.900000025846566e-07 | PASS |
| Exchange energy | -7.519452782000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -4.300000000512227e-07 | PASS |
| Correlation energy | -1.006156417000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 4.999999880794803e-08 | PASS |
| Kinetic energy | 8.936860778000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 1.080000004094472e-06 | PASS |
| External energy | -3.699816921000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -1.610000005314305e-06 | PASS |
| Hubbard energy | 5.415811260000000e+00 | 5.415811560000000e+00 | 5.390000000000000e-07 | -2.999999999531155e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851300000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.840000000002950e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.512000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -1.000000000000160e-08 | PASS |