Input 18-mgga.02-br89_oep.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run intel_mpi_omp_autotools: [intel2022a-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 | -6.750536580000000e+00 | -6.750524599999999e+00 | 6.250000000000000e-05 | -1.198000000091071e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998615380000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -8.019999999664407e-06 | PASS |
| Hartree energy | 4.641739270000000e+00 | 4.641734400000000e+00 | 2.820000000000000e-05 | 4.870000000600783e-06 | PASS |
| Int[n*v_xc] | -3.071771570000000e+00 | -3.071768800000000e+00 | 1.660000000000000e-05 | -2.770000000040795e-06 | PASS |
| Exchange energy | -2.181953500000000e+00 | -2.181951600000000e+00 | 1.090000000000000e-05 | -1.899999999999125e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084812949000000e+01 | 1.084811542000000e+01 | 8.330000000000001e-05 | 1.407000000064329e-05 | PASS |
| External energy | -2.005845722000000e+01 | -2.005844038000000e+01 | 9.920000000000000e-05 | -1.684000000068409e-05 | PASS |
| Eigenvalue [1] | -1.499308000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -4.000000000115023e-06 | PASS |
| Exchange energy (orbitals) | -2.181953000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -1.999999999835467e-06 | PASS |
| Exchange energy (virial) | -1.043637000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -9.999999999177334e-07 | PASS |