Input 25-Fe_polarized.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
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 | -2.517340562500000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | -1.060000045072229e-06 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164404000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | -5.200000003924288e-07 | PASS |
| Hartree energy | 6.510589438000000e+01 | 6.510589381000000e+01 | 3.000000000000000e-06 | 5.699999974240200e-07 | PASS |
| Exchange energy | -3.308255904000000e+01 | -3.308255894000000e+01 | 4.000000000000000e-07 | -1.000000011686097e-07 | PASS |
| Correlation energy | -2.702960120000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | -4.440892098500626e-16 | PASS |
| Kinetic energy | 1.198139525100000e+02 | 1.198139516600000e+02 | 3.500000000000000e-06 | 8.499999921696144e-07 | PASS |
| External energy | -2.442347704900000e+02 | -2.442347691800000e+02 | 6.000000000000000e-06 | -1.309999987597621e-06 | PASS |