Input 25-Fe_polarized.01-gs.inp
Commits >
Commit 045d20dc05e1b42e239243cb04e8ce4d1aad770d >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 | -2.517340552200000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | -3.000002379849320e-08 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164439000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | -8.700000009298492e-07 | PASS |
| Hartree energy | 6.510589296000001e+01 | 6.510589381000000e+01 | 3.590000000000000e-06 | -8.499999921696144e-07 | PASS |
| Exchange energy | -3.308255891000000e+01 | -3.308255894000000e+01 | 4.950000000000000e-07 | 2.999999537678377e-08 | PASS |
| Correlation energy | -2.702960100000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | 1.999999987845058e-08 | PASS |
| Kinetic energy | 1.198139509200000e+02 | 1.198139516600000e+02 | 4.400000000000000e-06 | -7.400000043844557e-07 | PASS |
| External energy | -2.442347676400000e+02 | -2.442347692000000e+02 | 7.470000000000000e-06 | 1.560000015388141e-06 | PASS |