Input 07-sic.01-gs.inp
Commits >
Commit f22bb0bcca4b53614d336c5e83de089ff68b1baa >
Run intel_mpi_autotools: [intel2023a-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 | -2.079880657000000e+01 | -2.079877188000000e+01 | 3.970000000000000e-05 | -3.468999999967082e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.358402850000000e+00 | -5.358393790000000e+00 | 1.080000000000000e-05 | -9.060000000005175e-06 | PASS |
| Hartree energy | 1.803767254000000e+01 | 1.803765340000000e+01 | 2.170000000000000e-05 | 1.913999999914040e-05 | PASS |
| Int[n*v_xc] | -5.880557530000000e+00 | -5.880564305000000e+00 | 7.450000000000000e-06 | 6.775000000125431e-06 | PASS |
| Exchange energy | -3.283288700000000e+00 | -3.283288990000000e+00 | 3.190000000000000e-07 | 2.900000000138903e-07 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.809057430000000e+00 | 7.808949565000000e+00 | 1.190000000000000e-04 | 1.078650000003734e-04 | PASS |
| External energy | -4.336224843000000e+01 | -4.336208538000000e+01 | 1.810000000000000e-04 | -1.630500000047164e-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 |