Input 02-neon_mpi.02-ground_state-kli_par_domains.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_mpi_omp_autotools: [foss2023a-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 | -6.103801309000000e+01 | -6.103815000000000e+01 | 1.400000000000000e-04 | 1.369100000019330e-04 | PASS |
| Eigenvalue 5 | -5.116800000000000e-02 | -5.117000000000000e-02 | 2.000000000000000e-05 | 2.000000000002000e-06 | PASS |
| Eigenvalue 6 | -3.571900000000000e-02 | -3.571900000000000e-02 | 2.000000000000000e-05 | 0.000000000000000e+00 | PASS |