Input 03-magnetic.01-gs-unpolarized.inp
Commits >
Commit 1bf2bc61d0085049d6bd7294e2825d85d95584e0 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-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 | -2.484110000000000e-01 | -2.484260000000000e-01 | 1.000000000000000e-04 | 1.500000000001500e-05 | PASS |
| Eigenvalue 2 | -5.693200000000000e-02 | -5.693900000000000e-02 | 1.000000000000000e-04 | 6.999999999993123e-06 | PASS |
| Eigenvalue 3 | -4.860400000000000e-02 | -4.861100000000000e-02 | 1.000000000000000e-04 | 7.000000000000062e-06 | PASS |
| Eigenvalue 4 | -3.905900000000000e-02 | -3.906500000000000e-02 | 1.000000000000000e-04 | 5.999999999999062e-06 | PASS |
| Total energy | -1.912160310000000e+00 | -1.912211640000000e+00 | 1.000000000000000e-04 | 5.133000000001608e-05 | PASS |
| Free energy | -1.937303520000000e+00 | -1.937354930000000e+00 | 1.000000000000000e-04 | 5.140999999997398e-05 | PASS |
| Fermi energy | -6.600900000000000e-02 | -6.601500000000000e-02 | 1.000000000000000e-04 | 6.000000000006001e-06 | PASS |