Input 07-spin_orbit_coupling.01-hgh.inp
Commits >
Commit ab5faecb27d88076e64ba8608dc3fc5641398a04 >
Run foss_cuda_autotools: [foss2022a-cuda-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 | -2.700625500000000e+01 | -2.700625600000000e+01 | 1.350000000000000e-05 | 1.000000001027956e-06 | PASS |
| Eigenvalue 3 | -2.613156500000000e+01 | -2.613156500000000e+01 | 1.310000000000000e-05 | 3.552713678800501e-15 | PASS |
| Eigenvalue 5 | -1.703973000000000e+01 | -1.703973000000000e+01 | 8.520000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -1.538332500000000e+01 | -1.538332600000000e+01 | 7.689999999999999e-06 | 1.000000001027956e-06 | PASS |
| Eigenvalue 9 | -1.429514800000000e+01 | -1.429514800000000e+01 | 7.150000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 11 | -1.426143500000000e+01 | -1.426143600000000e+01 | 7.130000000000000e-06 | 9.999999992515995e-07 | PASS |
| Eigenvalue 13 | -1.345454300000000e+01 | -1.345454300000000e+01 | 6.730000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 15 | -1.334193300000000e+01 | -1.334193400000000e+01 | 6.670000000000000e-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 | 4.771000000000000e-01 | 4.759000000000000e-01 | 2.380000000000000e-03 | 1.200000000000034e-03 | PASS |
| <Sz> 7 | 1.388000000000000e-01 | 1.330000000000000e-01 | 6.650000000000000e-03 | 5.800000000000000e-03 | PASS |
| <Sz> 9 | 1.213000000000000e-01 | 1.213000000000000e-01 | 6.070000000000000e-04 | 0.000000000000000e+00 | PASS |
| <Sz> 11 | -8.900000000000000e-02 | -8.900000000000000e-02 | 8.900000000000001e-16 | 0.000000000000000e+00 | PASS |
| <Sz> 13 | -9.810000000000001e-02 | -9.810000000000001e-02 | 9.810000000000000e-16 | 0.000000000000000e+00 | PASS |
| <Sz> 15 | 4.421000000000000e-01 | 4.421000000000000e-01 | 2.210000000000000e-03 | 0.000000000000000e+00 | PASS |
| Force | -1.306000080000000e+00 | -1.306002455000000e+00 | 2.610000000000000e-06 | 2.374999999776861e-06 | PASS |