Input 18-mgga.02-br89_oep.inp
Commits >
Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 >
Run foss-cmake-zen4: [foss2023a-mpi, ci-foss-full-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 | -6.750537760000000e+00 | -6.750524599999999e+00 | 5.220000000000000e-05 | -1.316000000084472e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998616100000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -8.739999999729520e-06 | PASS |
| Hartree energy | 4.641739850000000e+00 | 4.641734400000000e+00 | 1.920000000000000e-05 | 5.449999999740385e-06 | PASS |
| Int[n*v_xc] | -3.071771920000000e+00 | -3.071768800000000e+00 | 1.150000000000000e-05 | -3.120000000134127e-06 | PASS |
| Exchange energy | -2.181953730000000e+00 | -2.181951600000000e+00 | 7.410000000000000e-06 | -2.129999999933574e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084813169000000e+01 | 1.084811542000000e+01 | 5.550000000000000e-05 | 1.627000000148371e-05 | PASS |
| External energy | -2.005845972000000e+01 | -2.005844038000000e+01 | 6.640000000000000e-05 | -1.933999999792491e-05 | PASS |
| Eigenvalue [1] | -1.499308000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -4.000000000115023e-06 | 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 |