Input 25-Fe_polarized.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run address-sanitizer: [foss2023a-serial, ci-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 | -2.517340550300000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | 1.599999563950405e-07 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164220000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | 1.319999999083166e-06 | PASS |
| Hartree energy | 6.510589494000000e+01 | 6.510589381000000e+01 | 3.000000000000000e-06 | 1.130000001126064e-06 | PASS |
| Exchange energy | -3.308255891000000e+01 | -3.308255894000000e+01 | 4.000000000000000e-07 | 2.999999537678377e-08 | PASS |
| Correlation energy | -2.702960140000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | -2.000000032253979e-08 | PASS |
| Kinetic energy | 1.198139524000000e+02 | 1.198139516600000e+02 | 3.500000000000000e-06 | 7.400000043844557e-07 | PASS |
| External energy | -2.442347710300000e+02 | -2.442347691800000e+02 | 6.000000000000000e-06 | -1.849999989644857e-06 | PASS |