Input 18-mgga.05-ncbr_oep.inp
Commits >
Commit 57f8ca8d342504024fed98c8f4356f69f5870627 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 7.490000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -6.747310460000000e+00 | -6.747310460000000e+00 | 3.370000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.994556730000000e+00 | -2.994556730000000e+00 | 2.990000000000000e-14 | -4.440892098500626e-16 | PASS |
| Hartree energy | 4.615016210000000e+00 | 4.615016209999999e+00 | 2.310000000000000e-07 | 8.881784197001252e-16 | PASS |
| Int[n*v_xc] | -3.029261790000000e+00 | -3.029261790000000e+00 | 1.510000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.166999310000000e+00 | -2.166999310000000e+00 | 1.080000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.076387236000000e+01 | 1.076387236000000e+01 | 1.080000000000000e-13 | 0.000000000000000e+00 | PASS |
| External energy | -1.995918951000000e+01 | -1.995918951000000e+01 | 2.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.497278000000000e+00 | -1.497278000000000e+00 | 1.500000000000000e-14 | -2.220446049250313e-16 | PASS |