Input 18-mgga.02-br89_oep.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
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 | -6.750456620000000e+00 | -6.750503600000000e+00 | 7.530000000000000e-05 | 4.698000000047386e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998557260000000e+00 | -2.998591375000000e+00 | 5.460000000000000e-05 | 3.411499999961265e-05 | PASS |
| Hartree energy | 4.641711050000000e+00 | 4.641727675000000e+00 | 2.660000000000000e-05 | -1.662500000065847e-05 | PASS |
| Int[n*v_xc] | -3.071754280000000e+00 | -3.071764465000000e+00 | 1.630000000000000e-05 | 1.018499999982936e-05 | PASS |
| Exchange energy | -2.181942590000000e+00 | -2.181949020000000e+00 | 1.030000000000000e-05 | 6.430000000001712e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084805190000000e+01 | 1.084809796000000e+01 | 7.470000000000000e-05 | -4.606000000073607e-05 | PASS |
| External energy | -2.005836348000000e+01 | -2.005841903000000e+01 | 8.990000000000000e-05 | 5.554999999901611e-05 | PASS |
| Eigenvalue [1] | -1.499279000000000e+00 | -1.499296000000000e+00 | 2.750000000000000e-05 | 1.699999999993373e-05 | PASS |
| Exchange energy (orbitals) | -2.181943000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | 8.000000000230045e-06 | PASS |
| Exchange energy (virial) | -1.043639000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -2.999999999975245e-06 | PASS |