Input 25-Fe_polarized.01-gs.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cuda_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 | -2.517340553700000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | -1.800000291041215e-07 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164348000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | 3.999999975690116e-08 | PASS |
| Hartree energy | 6.510589404000000e+01 | 6.510589381000000e+01 | 3.000000000000000e-06 | 2.299999977140033e-07 | PASS |
| Exchange energy | -3.308255898000000e+01 | -3.308255894000000e+01 | 4.000000000000000e-07 | -4.000000330961484e-08 | PASS |
| Correlation energy | -2.702960110000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | 9.999999939225290e-09 | PASS |
| Kinetic energy | 1.198139519800000e+02 | 1.198139516600000e+02 | 3.500000000000000e-06 | 3.199999980552093e-07 | PASS |
| External energy | -2.442347696800000e+02 | -2.442347691800000e+02 | 6.000000000000000e-06 | -4.999999987376214e-07 | PASS |