Input 25-Fe_polarized.01-gs.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss-cmake-zen4: [foss2023a-serial, foss-full]
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 | -2.517340514500000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | 3.739999954177620e-06 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164192000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | 1.599999997381474e-06 | PASS |
| Hartree energy | 6.510589161000000e+01 | 6.510589381000000e+01 | 3.590000000000000e-06 | -2.199999997287705e-06 | PASS |
| Exchange energy | -3.308255868000000e+01 | -3.308255894000000e+01 | 4.950000000000000e-07 | 2.600000001962144e-07 | PASS |
| Correlation energy | -2.702960100000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | 1.999999987845058e-08 | PASS |
| Kinetic energy | 1.198139493400000e+02 | 1.198139516600000e+02 | 4.400000000000000e-06 | -2.320000007216549e-06 | PASS |
| External energy | -2.442347649300000e+02 | -2.442347692000000e+02 | 7.470000000000000e-06 | 4.270000005135444e-06 | PASS |