Input 07-spin_orbit_coupling.01-hgh.inp
Commits >
Commit 94d58911903c32860449c62a795f2d74d19217f9 >
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-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.702202200000000e+01 | -2.702202100000000e+01 | 1.350000000000000e-05 | -9.999999974752427e-07 | PASS |
| Eigenvalue 3 | -2.609543900000000e+01 | -2.609543800000000e+01 | 1.300000000000000e-05 | -1.000000001027956e-06 | PASS |
| Eigenvalue 5 | -1.691935900000000e+01 | -1.691935800000000e+01 | 8.460000000000000e-06 | -9.999999974752427e-07 | PASS |
| Eigenvalue 7 | -1.543482600000000e+01 | -1.543482500000000e+01 | 7.720000000000001e-06 | -9.999999992515995e-07 | PASS |
| Eigenvalue 9 | -1.440592200000000e+01 | -1.440592200000000e+01 | 7.200000000000000e-06 | -1.776356839400250e-15 | PASS |
| Eigenvalue 11 | -1.438522600000000e+01 | -1.438522500000000e+01 | 7.190000000000000e-06 | -1.000000001027956e-06 | PASS |
| Eigenvalue 13 | -1.359864000000000e+01 | -1.359863900000000e+01 | 6.800000000000000e-06 | -9.999999974752427e-07 | PASS |
| Eigenvalue 15 | -1.327130200000000e+01 | -1.327130100000000e+01 | 6.640000000000000e-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 | 4.760000000000000e-01 | 4.759000000000000e-01 | 2.380000000000000e-03 | 9.999999999998899e-05 | PASS |
| <Sz> 7 | 1.330000000000000e-01 | 1.330000000000000e-01 | 6.650000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sz> 9 | -8.820000000000000e-02 | -8.820000000000000e-02 | 4.410000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sz> 11 | 1.287000000000000e-01 | 1.290000000000000e-01 | 6.450000000000000e-03 | -2.999999999999947e-04 | PASS |
| <Sz> 13 | -1.044000000000000e-01 | -1.046000000000000e-01 | 5.230000000000000e-04 | 1.999999999999919e-04 | PASS |
| <Sz> 15 | 4.549000000000000e-01 | 4.555000000000000e-01 | 2.280000000000000e-03 | -5.999999999999894e-04 | PASS |
| Force | -1.267780330000000e+00 | -1.267782375000000e+00 | 2.250000000000000e-06 | 2.045000000006070e-06 | PASS |