Input 43-gga_spinors.01-H.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -4.964712400000000e-01 | -4.964712800000000e-01 | 2.480000000000000e-07 | 4.000000003445692e-08 | PASS |
| Eigenvalue 1 | -2.736920000000000e-01 | -2.736920000000000e-01 | 1.370000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | 1.846790000000000e-01 | 1.846540000000000e-01 | 2.750000000000000e-05 | 2.499999999999725e-05 | PASS |
| <Sx> 1 | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sy> 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sz> 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sx> 1 | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e-05 | 0.000000000000000e+00 | PASS |
| <Sy> 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.980000000000000e-03 | 0.000000000000000e+00 | PASS |
| <Sz> 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.310000000000000e-03 | 0.000000000000000e+00 | PASS |