Input 25-Fe_polarized.01-gs.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-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 | -2.517340562900000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | -1.100000048381844e-06 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164475000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | -1.230000002294673e-06 | PASS |
| Hartree energy | 6.510589371000000e+01 | 6.510589381000000e+01 | 3.590000000000000e-06 | -9.999999406318238e-08 | PASS |
| Exchange energy | -3.308255903000000e+01 | -3.308255894000000e+01 | 4.950000000000000e-07 | -9.000000034120603e-08 | PASS |
| Correlation energy | -2.702960100000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | 1.999999987845058e-08 | PASS |
| Kinetic energy | 1.198139518700000e+02 | 1.198139516600000e+02 | 4.400000000000000e-06 | 2.099999960591958e-07 | PASS |
| External energy | -2.442347692200000e+02 | -2.442347692000000e+02 | 7.470000000000000e-06 | -1.999998744395270e-08 | PASS |