Input 25-Fe_polarized.01-gs.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_mpi_opt_autotools: [foss2023a-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 | -2.517340532700000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | 1.919999959909546e-06 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164305000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | 4.699999998081239e-07 | PASS |
| Hartree energy | 6.510589229999999e+01 | 6.510589381000000e+01 | 3.000000000000000e-06 | -1.510000004145695e-06 | PASS |
| Exchange energy | -3.308255872000000e+01 | -3.308255894000000e+01 | 4.000000000000000e-07 | 2.199999968865995e-07 | PASS |
| Correlation energy | -2.702960100000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | 1.999999987845058e-08 | PASS |
| Kinetic energy | 1.198139496000000e+02 | 1.198139516600000e+02 | 3.500000000000000e-06 | -2.059999999914908e-06 | PASS |
| External energy | -2.442347658400000e+02 | -2.442347691800000e+02 | 6.000000000000000e-06 | 3.340000006346600e-06 | PASS |