Input 18-mgga.02-br89_oep.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run foss_cmake: [foss2022a-mpi, foss-min-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 | -6.750542250000000e+00 | -6.750524599999999e+00 | 6.250000000000000e-05 | -1.765000000020223e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998619530000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -1.216999999975599e-05 | PASS |
| Hartree energy | 4.641741220000000e+00 | 4.641734400000000e+00 | 2.820000000000000e-05 | 6.820000000296034e-06 | PASS |
| Int[n*v_xc] | -3.071772760000000e+00 | -3.071768800000000e+00 | 1.660000000000000e-05 | -3.959999999914032e-06 | PASS |
| Exchange energy | -2.181954260000000e+00 | -2.181951600000000e+00 | 1.090000000000000e-05 | -2.659999999821139e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084813525000000e+01 | 1.084811542000000e+01 | 8.330000000000001e-05 | 1.983000000116419e-05 | PASS |
| External energy | -2.005846408000000e+01 | -2.005844038000000e+01 | 9.920000000000000e-05 | -2.369999999984884e-05 | PASS |
| Eigenvalue [1] | -1.499310000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -5.999999999950489e-06 | PASS |
| Exchange energy (orbitals) | -2.181954000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -2.999999999975245e-06 | PASS |
| Exchange energy (virial) | -1.043637000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -9.999999999177334e-07 | PASS |