Input 12-intersite_spinors.01-Na2_gs.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.350166600000000e-01 | -3.350210300000000e-01 | 1.000000000000000e-04 | 4.369999999975782e-06 | PASS |
| Ion-ion energy | 1.666666700000000e-01 | 1.666666700000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.154509900000000e-01 | -3.154550900000000e-01 | 1.000000000000000e-04 | 4.100000000006876e-06 | PASS |
| Hartree energy | 4.189201500000000e-01 | 4.189202900000000e-01 | 1.000000000000000e-04 | -1.399999999818213e-07 | PASS |
| Exchange energy | -2.429765900000000e-01 | -2.429766000000000e-01 | 1.000000000000000e-04 | 9.999999994736442e-09 | PASS |
| Correlation energy | -3.149076000000000e-02 | -3.149076000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.367430200000000e-01 | 2.367431800000000e-01 | 1.000000000000000e-04 | -1.599999999990498e-07 | PASS |
| External energy | -9.049766800000000e-01 | -9.049814000000000e-01 | 1.000000000000000e-04 | 4.720000000069113e-06 | PASS |
| Hubbard energy | 2.209754000000000e-02 | 2.209760000000000e-02 | 1.000000000000000e-04 | -5.999999999964367e-08 | PASS |
| Ueff 3d Na1 | 1.973910000000000e-01 | 1.973910000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ueff 3d Na2 | 1.973910000000000e-01 | 1.973910000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| V Na1-Na2 | 4.454300000000000e-02 | 4.454300000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |