Input 18-mgga.02-br89_oep.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-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 | -6.750554980000000e+00 | -6.750524599999999e+00 | 6.250000000000000e-05 | -3.038000000099572e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998628760000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -2.139999999961617e-05 | PASS |
| Hartree energy | 4.641745760000000e+00 | 4.641734400000000e+00 | 2.820000000000000e-05 | 1.136000000023785e-05 | PASS |
| Int[n*v_xc] | -3.071775540000000e+00 | -3.071768800000000e+00 | 1.660000000000000e-05 | -6.739999999894053e-06 | PASS |
| Exchange energy | -2.181956010000000e+00 | -2.181951600000000e+00 | 1.090000000000000e-05 | -4.409999999843706e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084814814000000e+01 | 1.084811542000000e+01 | 8.330000000000001e-05 | 3.272000000009712e-05 | PASS |
| External energy | -2.005847953000000e+01 | -2.005844038000000e+01 | 9.920000000000000e-05 | -3.914999999921065e-05 | PASS |
| Eigenvalue [1] | -1.499314000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -1.000000000006551e-05 | PASS |
| Exchange energy (orbitals) | -2.181956000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -4.999999999810711e-06 | PASS |
| Exchange energy (virial) | -1.043636000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |