Input 42-full_potential_anc.01-gs.inp
Commits >
Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 >
Run foss_cmake: [foss2023a-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 | -8.823300000000001e-02 | -8.823300000000001e-02 | 4.410000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -5.526700000000000e-02 | -5.526700000000000e-02 | 2.760000000000000e-05 | 6.938893903907228e-18 | PASS |