Input 18-mgga.02-br89_oep.inp
Commits >
Commit 370adda2f0c97e5430265c4ac8d8eb630d5276fb >
Run intel_mpi_omp_autotools: [intel2022a-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 | -6.750560410000000e+00 | -6.750524599999999e+00 | 5.220000000000000e-05 | -3.581000000085766e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998632440000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -2.507999999989963e-05 | PASS |
| Hartree energy | 4.641747910000000e+00 | 4.641734400000000e+00 | 1.920000000000000e-05 | 1.351000000049396e-05 | PASS |
| Int[n*v_xc] | -3.071776770000000e+00 | -3.071768800000000e+00 | 1.150000000000000e-05 | -7.969999999968280e-06 | PASS |
| Exchange energy | -2.181956830000000e+00 | -2.181951600000000e+00 | 7.410000000000000e-06 | -5.229999999745161e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084815447000000e+01 | 1.084811542000000e+01 | 5.550000000000000e-05 | 3.905000000159475e-05 | PASS |
| External energy | -2.005848708000000e+01 | -2.005844038000000e+01 | 6.640000000000000e-05 | -4.669999999862284e-05 | PASS |
| Eigenvalue [1] | -1.499316000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -1.200000000012302e-05 | PASS |
| Exchange energy (orbitals) | -2.181957000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -5.999999999950489e-06 | PASS |
| Exchange energy (virial) | -1.043636000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |