Input 25-Fe_polarized.01-gs.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run intel_mpi_omp_autotools: [intel2022a-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 | -2.517340548400000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | 3.499999650102836e-07 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164379000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | -2.700000010236181e-07 | PASS |
| Hartree energy | 6.510589315000000e+01 | 6.510589381000000e+01 | 3.000000000000000e-06 | -6.599999977652260e-07 | PASS |
| Exchange energy | -3.308255884000000e+01 | -3.308255894000000e+01 | 4.000000000000000e-07 | 1.000000011686097e-07 | PASS |
| Correlation energy | -2.702960110000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | 9.999999939225290e-09 | PASS |
| Kinetic energy | 1.198139507200000e+02 | 1.198139516600000e+02 | 3.500000000000000e-06 | -9.400000067216752e-07 | PASS |
| External energy | -2.442347676700000e+02 | -2.442347691800000e+02 | 6.000000000000000e-06 | 1.510000004145695e-06 | PASS |