Input 03-magnetic.03-gs-polarized.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
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 | -2.238800000000000e-01 | 1.120000000000000e-05 | -1.000000000001000e-06 | PASS |
| Eigenvalue 2 up | -3.331300000000000e-02 | -3.331300000000000e-02 | 1.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 up | -2.527300000000000e-02 | -2.527300000000000e-02 | 1.260000000000000e-05 | 3.469446951953614e-18 | PASS |
| Eigenvalue 4 up | -1.544000000000000e-02 | -1.544000000000000e-02 | 7.720000000000001e-05 | 1.734723475976807e-18 | PASS |
| Eigenvalue 1 dn | -2.695180000000000e-01 | -2.695170000000000e-01 | 1.350000000000000e-05 | -9.999999999732445e-07 | PASS |
| Eigenvalue 2 dn | -7.734000000000001e-02 | -7.734000000000001e-02 | 3.870000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 dn | -6.846800000000000e-02 | -6.846800000000000e-02 | 3.420000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 dn | -5.946700000000000e-02 | -5.946700000000001e-02 | 2.970000000000000e-05 | 6.938893903907228e-18 | PASS |
| Total energy | -1.926224400000000e+00 | -1.926223000000000e+00 | 1.590000000000000e-06 | -1.399999999929236e-06 | PASS |
| Free energy | -1.944806510000000e+00 | -1.944805060000000e+00 | 1.590000000000000e-06 | -1.450000000069451e-06 | PASS |
| Fermi energy | -7.659199999999999e-02 | -7.659199999999999e-02 | 7.660000000000000e-16 | 0.000000000000000e+00 | PASS |