Input 04-lithium.01-ground_state.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869470000000e+00 | -4.178869520000000e+00 | 3.740000000000000e-07 | 4.999999969612645e-08 | PASS |
| Eigenvalues | -1.739099640000000e+00 | -1.739099660000000e+00 | 2.150000000000000e-07 | 1.999999987845058e-08 | PASS |
| Hartree | 2.706537410000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -6.899999998033479e-07 | PASS |
| Int[n*v_xc] | -1.309727100000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | 1.999999987845058e-08 | PASS |
| Exchange | -1.002380260000000e+00 | -1.002380280000000e+00 | 1.040000000000000e-07 | 2.000000010049519e-08 | PASS |
| Correlation | -4.057926000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 6.000000000311312e-08 | PASS |
| Kinetic | 5.869459700000000e-01 | 5.869460700000000e-01 | 3.190000000000000e-07 | -9.999999994736442e-08 | PASS |
| External | -6.429393710000000e+00 | -6.429393800000000e+00 | 4.560000000000000e-07 | 8.999999945302761e-08 | PASS |
| Dipole | -1.143280000000000e-06 | 0.000000000000000e+00 | 5.000000000000000e-06 | -1.143280000000000e-06 | PASS |