Input 13-full_potential_hydrogen.02-gs-cg.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_autotools: [foss2023b-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| Total energy | -4.981084600000000e-01 | -4.981084600000000e-01 | 4.980000000000000e-16 | 0.000000000000000e+00 | PASS |
| Species displacement | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue | -4.981080000000000e-01 | -4.981080000000000e-01 | 4.980000000000000e-16 | 0.000000000000000e+00 | PASS |
| Occupation | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |