Input 18-mgga.02-br89_oep.inp
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Run foss_cmake: [foss2023a-mpi, foss-full-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 | -6.750581390000000e+00 | -6.750524599999999e+00 | 5.220000000000000e-05 | -5.679000000036183e-05 | FAIL |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998643810000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -3.644999999963261e-05 | PASS |
| Hartree energy | 4.641760000000000e+00 | 4.641734400000000e+00 | 1.920000000000000e-05 | 2.559999999984797e-05 | FAIL |
| Int[n*v_xc] | -3.071783910000000e+00 | -3.071768800000000e+00 | 1.150000000000000e-05 | -1.511000000009588e-05 | FAIL |
| Exchange energy | -2.181961500000000e+00 | -2.181951600000000e+00 | 7.410000000000000e-06 | -9.899999999785081e-06 | FAIL |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084819117000000e+01 | 1.084811542000000e+01 | 5.550000000000000e-05 | 7.575000000059617e-05 | FAIL |
| External energy | -2.005853054000000e+01 | -2.005844038000000e+01 | 6.640000000000000e-05 | -9.015999999917312e-05 | FAIL |
| Eigenvalue [1] | -1.499322000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -1.800000000007351e-05 | PASS |
| Exchange energy (orbitals) | -2.181961000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -9.999999999621423e-06 | PASS |
| Exchange energy (virial) | -1.043636000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |