Input 25-Fe_polarized.01-gs.inp
Commits >
Commit 3c5618978387ff506850febf67c434621a2adfa2 >
Run intel_mpi_autotools: [intel2023a-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 | -2.517340571100000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | -1.920000045174675e-06 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164434000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | -8.200000003455443e-07 | PASS |
| Hartree energy | 6.510589495000001e+01 | 6.510589381000000e+01 | 3.590000000000000e-06 | 1.140000009058895e-06 | PASS |
| Exchange energy | -3.308255912000000e+01 | -3.308255894000000e+01 | 4.950000000000000e-07 | -1.800000006824121e-07 | PASS |
| Correlation energy | -2.702960120000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | -4.440892098500626e-16 | PASS |
| Kinetic energy | 1.198139530700000e+02 | 1.198139516600000e+02 | 4.400000000000000e-06 | 1.409999995871658e-06 | PASS |
| External energy | -2.442347715400000e+02 | -2.442347692000000e+02 | 7.470000000000000e-06 | -2.339999980449647e-06 | PASS |