Input 07-sic.02-scdm.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.092812343000000e+01 | -2.092809308000000e+01 | 3.340000000000000e-05 | -3.034999999940169e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.491549840000000e+00 | -5.491539439999999e+00 | 1.140000000000000e-05 | -1.040000000074315e-05 | PASS |
| Hartree energy | 1.818234495000000e+01 | 1.818233363000000e+01 | 1.250000000000000e-05 | 1.132000000225730e-05 | PASS |
| Int[n*v_xc] | -6.191487780000000e+00 | -6.191503500000000e+00 | 1.730000000000000e-05 | 1.571999999949725e-05 | PASS |
| Exchange energy | -3.445716420000000e+00 | -3.445723510000000e+00 | 7.800000000000000e-06 | 7.089999999987384e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.925537390000000e+00 | 7.925444940000000e+00 | 1.020000000000000e-04 | 9.244999999946657e-05 | PASS |
| External energy | -4.359028759000000e+01 | -4.359014637000000e+01 | 1.550000000000000e-04 | -1.412200000032726e-04 | PASS |
| Eigenvalue 1 | -1.070272000000000e+00 | -1.070268000000000e+00 | 4.400000000000000e-06 | -3.999999999892978e-06 | PASS |
| Eigenvalue 2 | -5.607150000000000e-01 | -5.607150000000000e-01 | 2.800000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -5.603170000000000e-01 | -5.603170000000000e-01 | 2.800000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -5.544700000000000e-01 | -5.544700000000000e-01 | 2.770000000000000e-04 | 0.000000000000000e+00 | PASS |