Input 25-Fe_polarized.01-gs.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-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 | -2.517340605300000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | -5.340000029718794e-06 | FAIL |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164497000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | -1.449999999181273e-06 | PASS |
| Hartree energy | 6.510589781000000e+01 | 6.510589381000000e+01 | 3.590000000000000e-06 | 4.000000004111826e-06 | FAIL |
| Exchange energy | -3.308255936000000e+01 | -3.308255894000000e+01 | 4.950000000000000e-07 | -4.199999992238190e-07 | PASS |
| Correlation energy | -2.702960150000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | -3.000000026176508e-08 | PASS |
| Kinetic energy | 1.198139557400000e+02 | 1.198139516600000e+02 | 4.400000000000000e-06 | 4.079999996520201e-06 | PASS |
| External energy | -2.442347767800000e+02 | -2.442347692000000e+02 | 7.470000000000000e-06 | -7.579999987683550e-06 | FAIL |