Input 08-spin_orbit_coupling_full.01-hgh.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cmake: [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 | -2.732083500000000e+01 | -2.732083400000000e+01 | 1.370000000000000e-05 | -1.000000001027956e-06 | PASS |
| Eigenvalue 3 | -2.642055600000000e+01 | -2.642055300000000e+01 | 1.320000000000000e-05 | -2.999999999531155e-06 | PASS |
| Eigenvalue 5 | -1.723274500000000e+01 | -1.723277900000000e+01 | 3.740000000000000e-05 | 3.399999999942338e-05 | PASS |
| Eigenvalue 7 | -1.577928700000000e+01 | -1.577928200000000e+01 | 7.890000000000001e-06 | -4.999999999810711e-06 | PASS |
| Eigenvalue 9 | -1.470744000000000e+01 | -1.470743000000000e+01 | 7.350000000000000e-05 | -1.000000000139778e-05 | PASS |
| Eigenvalue 11 | -1.469871900000000e+01 | -1.469870500000000e+01 | 1.540000000000000e-05 | -1.400000000018053e-05 | PASS |
| Eigenvalue 13 | -1.389224100000000e+01 | -1.389222200000000e+01 | 2.090000000000000e-05 | -1.899999999821489e-05 | PASS |
| Eigenvalue 15 | -1.365255100000000e+01 | -1.365260900000000e+01 | 6.380000000000001e-05 | 5.799999999744898e-05 | PASS |
| <Sz> 1 | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| <Sz> 3 | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| <Sz> 5 | 4.741000000000000e-01 | 4.741000000000000e-01 | 2.370000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sz> 7 | 1.342000000000000e-01 | 1.342000000000000e-01 | 6.710000000000000e-04 | 0.000000000000000e+00 | PASS |
| <Sz> 9 | -8.380000000000000e-02 | -8.380000000000000e-02 | 4.190000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sz> 11 | 1.277000000000000e-01 | 1.277000000000000e-01 | 6.390000000000000e-04 | 0.000000000000000e+00 | PASS |
| <Sz> 13 | -1.016000000000000e-01 | -1.016000000000000e-01 | 5.080000000000000e-04 | 0.000000000000000e+00 | PASS |
| <Sz> 15 | 4.492000000000000e-01 | 4.492000000000000e-01 | 2.250000000000000e-03 | 0.000000000000000e+00 | PASS |
| Force | -9.802542570000000e-01 | -9.802223630000000e-01 | 3.510000000000000e-05 | -3.189400000003229e-05 | PASS |