Input 07-sic.01-gs.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cuda_autotools: [foss2022a-cuda-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 | -2.079704919000000e+01 | -2.079684332000000e+01 | 2.940000000000000e-04 | -2.058699999984981e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.357640300000000e+00 | -5.357531500000000e+00 | 1.350000000000000e-04 | -1.087999999995759e-04 | PASS |
| Hartree energy | 1.803610558000000e+01 | 1.803583342000000e+01 | 3.340000000000000e-04 | 2.721600000015201e-04 | PASS |
| Int[n*v_xc] | -5.879641980000000e+00 | -5.879242529999999e+00 | 4.370000000000000e-04 | -3.994500000006340e-04 | PASS |
| Exchange energy | -3.282945300000000e+00 | -3.282713600000000e+00 | 2.540000000000000e-04 | -2.317000000000569e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.815707840000000e+00 | 7.815781420000000e+00 | 1.470000000000000e-04 | -7.357999999957343e-05 | PASS |
| External energy | -4.336590484000000e+01 | -4.336579996000000e+01 | 4.570000000000000e-04 | -1.048799999949779e-04 | PASS |
| Eigenvalue 1 | -1.051621000000000e+00 | -1.051616000000000e+00 | 1.430000000000000e-05 | -5.000000000032756e-06 | PASS |
| Eigenvalue 2 | -5.424080000000000e-01 | -5.424040000000000e-01 | 2.710000000000000e-05 | -4.000000000004000e-06 | PASS |
| Eigenvalue 3 | -5.424010000000000e-01 | -5.423710000000000e-01 | 3.300000000000000e-05 | -2.999999999997449e-05 | PASS |
| Eigenvalue 4 | -5.423900000000000e-01 | -5.423660000000000e-01 | 2.710000000000000e-05 | -2.400000000002400e-05 | PASS |