Input 10-intersite.02-silicon.inp
Commits >
Commit 584f61e8603689505e758f366f49c21c2e481def >
Run foss_cuda_mpi_omp_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 | -2.228798552200000e+02 | -2.228798551400000e+02 | 2.780000000000000e-06 | -8.000000661922968e-08 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330263000000000e+00 | -8.330265860000001e+00 | 6.520000000000000e-06 | 2.860000000382001e-06 | PASS |
| Hartree energy | 1.729323171000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | -6.499999969378223e-07 | PASS |
| Exchange energy | -7.519452703000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | 3.600000013648241e-07 | PASS |
| Correlation energy | -1.006156425000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | -3.000000070585429e-08 | PASS |
| Kinetic energy | 8.936860597000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | -7.299999964516246e-07 | PASS |
| External energy | -3.699816654000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | 1.059999995334238e-06 | PASS |
| Hubbard energy | 5.415811390000000e+00 | 5.415811280000000e+00 | 5.940000000000001e-07 | 1.100000002196566e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851200000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.830000000008214e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.511000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -2.000000000000320e-08 | PASS |