Input 18-mgga.02-br89_oep.inp
Commits >
Commit 370adda2f0c97e5430265c4ac8d8eb630d5276fb >
Run foss_mpi_debug_autotools: [foss2023a-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 | -6.750536450000000e+00 | -6.750524599999999e+00 | 5.220000000000000e-05 | -1.185000000081260e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998615070000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -7.709999999772066e-06 | PASS |
| Hartree energy | 4.641739500000000e+00 | 4.641734400000000e+00 | 1.920000000000000e-05 | 5.100000000091143e-06 | PASS |
| Int[n*v_xc] | -3.071771720000000e+00 | -3.071768800000000e+00 | 1.150000000000000e-05 | -2.920000000017353e-06 | PASS |
| Exchange energy | -2.181953600000000e+00 | -2.181951600000000e+00 | 7.410000000000000e-06 | -1.999999999835467e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084813075000000e+01 | 1.084811542000000e+01 | 5.550000000000000e-05 | 1.533000000009110e-05 | PASS |
| External energy | -2.005845858000000e+01 | -2.005844038000000e+01 | 6.640000000000000e-05 | -1.819999999952415e-05 | PASS |
| Eigenvalue [1] | -1.499308000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -4.000000000115023e-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 |