Input 18-mgga.02-br89_oep.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 7.500000000000000e-14 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.650000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750457450000000e+00 | -6.750524599999999e+00 | 6.250000000000000e-05 | 6.714999999957172e-05 | FAIL |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998558020000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | 4.934000000034189e-05 | FAIL |
| Hartree energy | 4.641711140000000e+00 | 4.641734400000000e+00 | 2.820000000000000e-05 | -2.325999999985839e-05 | PASS |
| Int[n*v_xc] | -3.071754330000000e+00 | -3.071768800000000e+00 | 1.660000000000000e-05 | 1.446999999998866e-05 | PASS |
| Exchange energy | -2.181942620000000e+00 | -2.181951600000000e+00 | 1.090000000000000e-05 | 8.980000000047283e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084805235000000e+01 | 1.084811542000000e+01 | 8.330000000000001e-05 | -6.306999999949880e-05 | PASS |
| External energy | -2.005836397000000e+01 | -2.005844038000000e+01 | 9.920000000000000e-05 | 7.641000000191411e-05 | PASS |
| Eigenvalue [1] | -1.499279000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | 2.499999999994174e-05 | FAIL |
| Exchange energy (orbitals) | -2.181943000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | 8.000000000230045e-06 | PASS |
| Exchange energy (virial) | -1.043639000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -2.999999999975245e-06 | PASS |