Input 18-mgga.02-br89_oep.inp
Commits >
Commit 0a2b0bf36feedeffb58bf70ad5882092a0f43b8a >
Run intel_mpi_autotools: [intel2023a-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 | -6.750548340000000e+00 | -6.750524599999999e+00 | 5.220000000000000e-05 | -2.374000000049392e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998623860000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -1.649999999964180e-05 | PASS |
| Hartree energy | 4.641743490000000e+00 | 4.641734400000000e+00 | 1.920000000000000e-05 | 9.089999999822851e-06 | PASS |
| Int[n*v_xc] | -3.071774140000000e+00 | -3.071768800000000e+00 | 1.150000000000000e-05 | -5.339999999964817e-06 | PASS |
| Exchange energy | -2.181955130000000e+00 | -2.181951600000000e+00 | 7.410000000000000e-06 | -3.529999999862810e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084814175000000e+01 | 1.084811542000000e+01 | 5.550000000000000e-05 | 2.633000000074048e-05 | PASS |
| External energy | -2.005847187000000e+01 | -2.005844038000000e+01 | 6.640000000000000e-05 | -3.149000000135516e-05 | PASS |
| Eigenvalue [1] | -1.499312000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -8.000000000008001e-06 | PASS |
| Exchange energy (orbitals) | -2.181955000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -3.999999999670933e-06 | PASS |
| Exchange energy (virial) | -1.043636000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |