Input 18-mgga.02-br89_oep.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.720000000000000e-09 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750538920000000e+00 | -6.750524599999999e+00 | 5.220000000000000e-05 | -1.432000000090028e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998616960000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -9.599999999831965e-06 | PASS |
| Hartree energy | 4.641740230000000e+00 | 4.641734400000000e+00 | 1.920000000000000e-05 | 5.830000000095481e-06 | PASS |
| Int[n*v_xc] | -3.071772150000000e+00 | -3.071768800000000e+00 | 1.150000000000000e-05 | -3.350000000068576e-06 | PASS |
| Exchange energy | -2.181953870000000e+00 | -2.181951600000000e+00 | 7.410000000000000e-06 | -2.269999999970906e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084813273000000e+01 | 1.084811542000000e+01 | 5.550000000000000e-05 | 1.731000000049221e-05 | PASS |
| External energy | -2.005846098000000e+01 | -2.005844038000000e+01 | 6.640000000000000e-05 | -2.059999999914908e-05 | PASS |
| Eigenvalue [1] | -1.499308000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -4.000000000115023e-06 | PASS |
| Exchange energy (orbitals) | -2.181954000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -2.999999999975245e-06 | PASS |
| Exchange energy (virial) | -1.043637000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -9.999999999177334e-07 | PASS |