Input 07-spin_orbit_coupling.02-rkb.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.330000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.728752200000000e+01 | -2.728752000000000e+01 | 1.360000000000000e-04 | -2.000000002055913e-06 | PASS |
| Eigenvalue 3 | -2.640807800000000e+01 | -2.640807600000000e+01 | 1.320000000000000e-05 | -1.999999998503199e-06 | PASS |
| Eigenvalue 5 | -1.705815100000000e+01 | -1.705815100000000e+01 | 8.530000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -1.572035400000000e+01 | -1.572035400000000e+01 | 7.859999999999999e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -1.463506500000000e+01 | -1.463506500000000e+01 | 7.320000000000000e-06 | -1.776356839400250e-15 | PASS |
| Eigenvalue 11 | -1.461973000000000e+01 | -1.461973000000000e+01 | 7.310000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 13 | -1.381373700000000e+01 | -1.381373700000000e+01 | 6.910000000000000e-06 | 1.776356839400250e-15 | PASS |
| Eigenvalue 15 | -1.347137400000000e+01 | -1.347137400000000e+01 | 6.740000000000000e-06 | -1.776356839400250e-15 | 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 | 4.696000000000000e-01 | 4.709000000000000e-01 | 2.350000000000000e-03 | -1.299999999999968e-03 | PASS |
| <Sz> 7 | 1.281000000000000e-01 | 1.281000000000000e-01 | 6.410000000000000e-04 | 0.000000000000000e+00 | PASS |
| <Sz> 9 | 1.292000000000000e-01 | 1.296000000000000e-01 | 6.480000000000000e-04 | -3.999999999999837e-04 | PASS |
| <Sz> 11 | -8.770000000000000e-02 | -8.770000000000000e-02 | 4.390000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sz> 13 | -9.870000000000000e-02 | -9.870000000000001e-02 | 4.940000000000000e-03 | 1.387778780781446e-17 | PASS |
| <Sz> 15 | 4.533000000000000e-01 | 4.533000000000000e-01 | 2.270000000000000e-03 | 0.000000000000000e+00 | PASS |
| Force | -8.146843120000000e-01 | -8.146843120000000e-01 | 4.070000000000000e-08 | 0.000000000000000e+00 | PASS |