Input 25-Fe_polarized.01-gs.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 2.290000000000000e+02 | 2.290000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.517340551700000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | 1.999995902224327e-08 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164342000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | 9.999999761589606e-08 | PASS |
| Hartree energy | 6.510589388000000e+01 | 6.510589381000000e+01 | 3.000000000000000e-06 | 6.999999868639861e-08 | PASS |
| Exchange energy | -3.308255891000000e+01 | -3.308255894000000e+01 | 4.000000000000000e-07 | 2.999999537678377e-08 | PASS |
| Correlation energy | -2.702960120000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | -4.440892098500626e-16 | PASS |
| Kinetic energy | 1.198139514700000e+02 | 1.198139516600000e+02 | 3.500000000000000e-06 | -1.899999944043884e-07 | PASS |
| External energy | -2.442347690900000e+02 | -2.442347691800000e+02 | 6.000000000000000e-06 | 9.000001455206075e-08 | PASS |