Input 18-mgga.02-br89_oep.inp
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.650000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750513880000000e+00 | -6.750524599999999e+00 | 5.220000000000000e-05 | 1.071999999968654e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998599470000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | 7.890000000454478e-06 | PASS |
| Hartree energy | 4.641730400000000e+00 | 4.641734400000000e+00 | 1.920000000000000e-05 | -3.999999999670933e-06 | PASS |
| Int[n*v_xc] | -3.071766050000000e+00 | -3.071768800000000e+00 | 1.150000000000000e-05 | 2.750000000162345e-06 | PASS |
| Exchange energy | -2.181950060000000e+00 | -2.181951600000000e+00 | 7.410000000000000e-06 | 1.539999999966568e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084810457000000e+01 | 1.084811542000000e+01 | 5.550000000000000e-05 | -1.084999999889646e-05 | PASS |
| External energy | -2.005842725000000e+01 | -2.005844038000000e+01 | 6.640000000000000e-05 | 1.312999999925069e-05 | PASS |
| Eigenvalue [1] | -1.499300000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | 3.999999999892978e-06 | PASS |
| Exchange energy (orbitals) | -2.181950000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | 1.000000000139778e-06 | PASS |
| Exchange energy (virial) | -1.043638000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -2.000000000057511e-06 | PASS |