Input 13-full_potential_hydrogen.01-gs.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -4.480390000000000e-01 | -4.480390000000000e-01 | 2.240000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -1.071380000000000e-01 | -1.071380000000000e-01 | 5.360000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -1.071383500000000e-01 | -1.071383500000000e-01 | 5.360000000000000e-08 | 0.000000000000000e+00 | PASS |
| Current flow | 2.797865981690000e-02 | 2.797865981690000e-02 | 1.400000000000000e-12 | 0.000000000000000e+00 | PASS |
| 1s <Lx> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| 1s <Ly> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| 1s <Lz> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| 1s <L2> | 7.400000000000000e-05 | 7.400000000000000e-05 | 3.700000000000000e-05 | 0.000000000000000e+00 | PASS |
| 2pz <Lx> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| 2pz <Ly> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| 2pz <Lz> | -9.999730000000000e-01 | -9.999730000000000e-01 | 5.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| 2pz <L2> | 2.010490000000000e+00 | 2.010490000000000e+00 | 1.010000000000000e-04 | 0.000000000000000e+00 | PASS |
| Tot <Lx> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Tot <Ly> | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Tot <Lz> | -9.999730000000000e-01 | -9.999730000000000e-01 | 5.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Tot <L2> | 2.010490000000000e+00 | 2.010490000000000e+00 | 1.010000000000000e-04 | 0.000000000000000e+00 | PASS |
| Magnetic Field at loop center | -1.379711496363390e-05 | -1.379711496363400e-05 | 6.900000000000000e-18 | 9.994988777600744e-20 | PASS |