Input 42-full_potential_anc.04-fr-zora.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run foss-parallel-debug: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Total energy | -5.058411800000000e-01 | -5.058411800000000e-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 | -5.058411800000000e-01 | -5.058411800000000e-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 | 5.193694300000000e-01 | 5.193694300000000e-01 | 2.600000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.025210610000000e+00 | -1.025210600000000e+00 | 5.130000000000000e-07 | -1.000000016126990e-08 | PASS |
| Eigenvalue 1 | -5.058410000000000e-01 | -5.058410000000000e-01 | 2.530000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -5.058410000000000e-01 | -5.058410000000000e-01 | 2.530000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -9.169900000000000e-02 | -9.169900000000000e-02 | 4.580000000000000e-05 | 0.000000000000000e+00 | PASS |