Input 43-gga_spinors.01-H.inp
Commits >
Commit 91746b7e50d5ea0025b393f8233f16beebc5d069 >
Run foss-cmake-zen4: [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 | -5.733768500000000e-01 | -5.733768400000000e-01 | 2.870000000000000e-07 | -1.000000005024759e-08 | PASS |
| Eigenvalue 1 | -3.149000000000000e-01 | -3.149000000000000e-01 | 1.570000000000000e-03 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | 1.666660000000000e-01 | 1.666660000000000e-01 | 8.330000000000000e-06 | 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 | 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 |