Input 07-sic.01-gs.inp
Commits >
Commit fe1e2fbde8e2f64defe360a8f89092b8d1773e8d >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.079880715000000e+01 | -2.079877188000000e+01 | 3.970000000000000e-05 | -3.526999999792224e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.358403220000000e+00 | -5.358393790000000e+00 | 1.080000000000000e-05 | -9.429999999532868e-06 | PASS |
| Hartree energy | 1.803767283000000e+01 | 1.803765340000000e+01 | 2.170000000000000e-05 | 1.943000000181883e-05 | PASS |
| Int[n*v_xc] | -5.880557740000000e+00 | -5.880564305000000e+00 | 7.450000000000000e-06 | 6.564999999625343e-06 | PASS |
| Exchange energy | -3.283288850000000e+00 | -3.283288990000000e+00 | 3.190000000000000e-07 | 1.400000000373325e-07 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.809057630000000e+00 | 7.808949565000000e+00 | 1.190000000000000e-04 | 1.080650000000460e-04 | PASS |
| External energy | -4.336224885000000e+01 | -4.336208538000000e+01 | 1.810000000000000e-04 | -1.634700000039402e-04 | PASS |
| Eigenvalue 1 | -1.050886000000000e+00 | -1.050882000000000e+00 | 5.250000000000000e-06 | -3.999999999892978e-06 | PASS |
| Eigenvalue 2 | -5.427770000000000e-01 | -5.427770000000000e-01 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -5.427720000000000e-01 | -5.427720000000000e-01 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -5.427670000000000e-01 | -5.427670000000000e-01 | 2.710000000000000e-05 | 0.000000000000000e+00 | PASS |