Input 13-full_potential_hydrogen.02-gs-cg.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_min_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| Total energy | -4.950073700000000e-01 | -4.950073700000000e-01 | 2.480000000000000e-07 | 0.000000000000000e+00 | PASS |
| Species displacement | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue | -4.950070000000000e-01 | -4.950070000000000e-01 | 2.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |