Input 07-spin_orbit_coupling.01-hgh.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.731557900000000e+01 | -2.731558000000000e+01 | 1.370000000000000e-04 | 1.000000001027956e-06 | PASS |
| Eigenvalue 3 | -2.638732300000000e+01 | -2.638732400000000e+01 | 1.320000000000000e-05 | 1.000000001027956e-06 | PASS |
| Eigenvalue 5 | -1.720531300000000e+01 | -1.720531200000000e+01 | 8.600000000000001e-06 | -1.000000001027956e-06 | PASS |
| Eigenvalue 7 | -1.574005600000000e+01 | -1.574005600000000e+01 | 7.869999999999999e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -1.472349100000000e+01 | -1.472349200000000e+01 | 7.360000000000000e-06 | 9.999999992515995e-07 | PASS |
| Eigenvalue 11 | -1.468034900000000e+01 | -1.468035000000000e+01 | 7.340000000000000e-05 | 1.000000001027956e-06 | PASS |
| Eigenvalue 13 | -1.389958000000000e+01 | -1.389958100000000e+01 | 6.950000000000000e-06 | 9.999999992515995e-07 | PASS |
| Eigenvalue 15 | -1.357911200000000e+01 | -1.357911300000000e+01 | 6.790000000000000e-06 | 1.000000001027956e-06 | PASS |
| <Sz> 1 | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sz> 3 | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sz> 5 | 4.759000000000000e-01 | 4.759000000000000e-01 | 2.380000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sz> 7 | 1.324000000000000e-01 | 1.324000000000000e-01 | 6.620000000000000e-06 | 0.000000000000000e+00 | PASS |
| <Sz> 9 | -8.820000000000000e-02 | -8.820000000000000e-02 | 4.410000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sz> 11 | 1.290000000000000e-01 | 1.290000000000000e-01 | 6.450000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sz> 13 | -1.046000000000000e-01 | -1.046000000000000e-01 | 5.230000000000000e-04 | 0.000000000000000e+00 | PASS |
| <Sz> 15 | 4.555000000000000e-01 | 4.555000000000000e-01 | 2.280000000000000e-03 | 0.000000000000000e+00 | PASS |
| Force | -1.495339100000000e+00 | -1.495341680000000e+00 | 3.310000000000000e-06 | 2.579999999863247e-06 | PASS |