Input 07-spin_orbit_coupling.02-rkb.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
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 | -2.699153600000000e+01 | -2.699153600000000e+01 | 1.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -2.611300100000000e+01 | -2.611300100000000e+01 | 1.310000000000000e-05 | 3.552713678800501e-15 | PASS |
| Eigenvalue 5 | -1.677094400000000e+01 | -1.677094400000000e+01 | 8.389999999999999e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -1.541523400000000e+01 | -1.541523400000000e+01 | 7.710000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -1.433957000000000e+01 | -1.433957000000000e+01 | 7.169999999999999e-05 | -1.776356839400250e-15 | PASS |
| Eigenvalue 11 | -1.430146900000000e+01 | -1.430146900000000e+01 | 7.150000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 13 | -1.351210700000000e+01 | -1.351210700000000e+01 | 6.760000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 15 | -1.316186900000000e+01 | -1.316186900000000e+01 | 1.320000000000000e-13 | 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 | 4.697000000000000e-01 | 4.709000000000000e-01 | 2.350000000000000e-03 | -1.199999999999979e-03 | PASS |
| <Sz> 7 | 1.286000000000000e-01 | 1.281000000000000e-01 | 6.410000000000000e-04 | 5.000000000000004e-04 | PASS |
| <Sz> 9 | 1.289000000000000e-01 | 1.289000000000000e-01 | 1.290000000000000e-04 | 0.000000000000000e+00 | PASS |
| <Sz> 11 | -8.780000000000000e-02 | -8.770000000000000e-02 | 4.390000000000000e-03 | -1.000000000000029e-04 | PASS |
| <Sz> 13 | -9.850000000000000e-02 | -9.870000000000001e-02 | 4.940000000000000e-03 | 2.000000000000057e-04 | PASS |
| <Sz> 15 | 4.528000000000000e-01 | 4.533000000000000e-01 | 2.270000000000000e-03 | -5.000000000000004e-04 | PASS |
| Force | -5.924907220000000e-01 | -5.924907220000000e-01 | 2.960000000000000e-08 | 0.000000000000000e+00 | PASS |