Input 03-magnetic.03-gs-polarized.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_mpi_debug_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 |
| Eigenvalue 1 up | -2.238810000000000e-01 | -2.238950000000000e-01 | 1.000000000000000e-04 | 1.400000000001400e-05 | PASS |
| Eigenvalue 2 up | -3.331300000000000e-02 | -3.331900000000000e-02 | 1.000000000000000e-04 | 5.999999999999062e-06 | PASS |
| Eigenvalue 3 up | -2.527300000000000e-02 | -2.527900000000000e-02 | 1.000000000000000e-04 | 5.999999999999062e-06 | PASS |
| Eigenvalue 4 up | -1.544000000000000e-02 | -1.544600000000000e-02 | 1.000000000000000e-04 | 5.999999999999062e-06 | PASS |
| Eigenvalue 1 dn | -2.695180000000000e-01 | -2.695330000000000e-01 | 1.000000000000000e-04 | 1.500000000004276e-05 | PASS |
| Eigenvalue 2 dn | -7.734000000000001e-02 | -7.734600000000000e-02 | 1.000000000000000e-04 | 5.999999999992123e-06 | PASS |
| Eigenvalue 3 dn | -6.846800000000000e-02 | -6.847399999999999e-02 | 1.000000000000000e-04 | 5.999999999992123e-06 | PASS |
| Eigenvalue 4 dn | -5.946700000000000e-02 | -5.947300000000000e-02 | 1.000000000000000e-04 | 5.999999999999062e-06 | PASS |
| Total energy | -1.926224400000000e+00 | -1.926276920000000e+00 | 1.000000000000000e-04 | 5.252000000011137e-05 | PASS |
| Free energy | -1.944806510000000e+00 | -1.944858610000000e+00 | 1.000000000000000e-04 | 5.209999999999937e-05 | PASS |
| Fermi energy | -7.659199999999999e-02 | -7.659800000000000e-02 | 1.000000000000000e-04 | 6.000000000006001e-06 | PASS |