Input 18-mgga.02-br89_oep.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss_cmake: [foss2023a-mpi, foss-min-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 | -6.750536440000000e+00 | -6.750503600000000e+00 | 7.530000000000000e-05 | -3.284000000025600e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998615070000000e+00 | -2.998591375000000e+00 | 5.460000000000000e-05 | -2.369500000032332e-05 | PASS |
| Hartree energy | 4.641739500000000e+00 | 4.641727675000000e+00 | 2.660000000000000e-05 | 1.182499999963227e-05 | PASS |
| Int[n*v_xc] | -3.071771720000000e+00 | -3.071764465000000e+00 | 1.630000000000000e-05 | -7.255000000316869e-06 | PASS |
| Exchange energy | -2.181953600000000e+00 | -2.181949020000000e+00 | 1.030000000000000e-05 | -4.580000000142803e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084813075000000e+01 | 1.084809796000000e+01 | 7.470000000000000e-05 | 3.278999999878351e-05 | PASS |
| External energy | -2.005845858000000e+01 | -2.005841903000000e+01 | 8.990000000000000e-05 | -3.955000000033237e-05 | PASS |
| Eigenvalue [1] | -1.499308000000000e+00 | -1.499296000000000e+00 | 2.750000000000000e-05 | -1.200000000012302e-05 | 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 |