Input 42-full_potential_anc.01-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -5.057983800000000e-01 | -5.057983800000000e-01 | 2.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.057983800000000e-01 | -5.057983800000000e-01 | 2.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 5.197918000000000e-01 | 5.197918000000000e-01 | 2.600000000000000e-06 | 0.000000000000000e+00 | PASS |
| External energy | -1.025590190000000e+00 | -1.025590190000000e+00 | 5.130000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -5.057980000000000e-01 | -5.057980000000000e-01 | 2.530000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -8.830200000000001e-02 | -8.830200000000001e-02 | 4.420000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -5.526800000000000e-02 | -5.526800000000000e-02 | 5.530000000000000e-16 | 0.000000000000000e+00 | PASS |