Input 09-basis_from_states.03-intersite.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 8.000000000000001e-05 | 0.000000000000000e+00 | PASS |
| Total k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 8.000000000000001e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -4.175812929000000e+01 | -4.175812929000000e+01 | 2.090000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -2.249518607000000e+01 | -2.249518607000000e+01 | 1.120000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.379826545000000e+01 | -1.379826550000000e+01 | 6.900000000000000e-07 | 5.000000058430487e-08 | PASS |
| Hartree energy | 1.213550391000000e+01 | 1.213550391000000e+01 | 6.069999999999999e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -5.569326120000000e+00 | -5.569326119999999e+00 | 2.780000000000000e-07 | -8.881784197001252e-16 | PASS |
| Correlation energy | -5.665260600000001e-01 | -5.665260600000001e-01 | 2.830000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.664340991000000e+01 | 3.664340991000000e+01 | 1.830000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -5.943246489000000e+01 | -5.943246489000001e+01 | 2.970000000000000e-07 | 7.105427357601002e-15 | PASS |
| Hubbard energy | -2.473539340000000e+00 | -2.473539340000000e+00 | 1.240000000000000e-07 | 0.000000000000000e+00 | PASS |
| U states | 7.574760000000000e-01 | 7.574790000000000e-01 | 3.790000000000000e-05 | -2.999999999975245e-06 | PASS |
| V states | 6.886600000000000e-02 | 6.883200000000000e-02 | 3.440000000000000e-05 | 3.399999999999237e-05 | PASS |
| V states | 6.880200000000000e-02 | 6.880000000000000e-02 | 3.440000000000000e-05 | 2.000000000002000e-06 | PASS |
| V states | 6.890400000000001e-02 | 6.888800000000000e-02 | 3.440000000000000e-05 | 1.600000000000212e-05 | PASS |
| Occupation Ni2 up-down 3d4 | 1.999155080000000e+00 | 1.999155080000000e+00 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d5 | 1.999154940000000e+00 | 1.999154940000000e+00 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.309149000000000e+00 | -2.309145000000000e+00 | 1.150000000000000e-05 | -4.000000000115023e-06 | PASS |
| Eigenvalue 2 | -2.309147000000000e+00 | -2.309143000000000e+00 | 1.150000000000000e-05 | -4.000000000115023e-06 | PASS |
| Eigenvalue 4 | -2.702240000000000e-01 | -2.702250000000000e-01 | 1.350000000000000e-05 | 9.999999999732445e-07 | PASS |
| Eigenvalue 5 | 5.970690000000000e-01 | 5.970690000000000e-01 | 2.990000000000000e-05 | 0.000000000000000e+00 | PASS |