Input 18-mgga.02-br89_oep.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss-cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.470000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750539690000000e+00 | -6.750539690000000e+00 | 3.380000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998637720000000e+00 | -2.998637720000000e+00 | 1.500000000000000e-07 | -4.440892098500626e-16 | PASS |
| Hartree energy | 4.641713960000000e+00 | 4.641713960000001e+00 | 2.320000000000000e-07 | -8.881784197001252e-16 | PASS |
| Int[n*v_xc] | -3.071755680000000e+00 | -3.071755680000000e+00 | 1.540000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.181943680000000e+00 | -2.181943680000000e+00 | 1.090000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084805902000000e+01 | 1.084805902000000e+01 | 5.420000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -2.005837232000000e+01 | -2.005837232000000e+01 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.499319000000000e+00 | -1.499319000000000e+00 | 7.500000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy (orbitals) | -2.181944000000000e+00 | -2.181944000000000e+00 | 1.090000000000000e-05 | 0.000000000000000e+00 | PASS |
| Exchange energy (virial) | -1.043640000000000e+00 | -1.043640000000000e+00 | 5.220000000000000e-05 | 0.000000000000000e+00 | PASS |