Input 07-sic.01-gs.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cuda_mpi_omp_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 | -2.079693321000000e+01 | -2.079684332000000e+01 | 2.940000000000000e-04 | -8.988999999814951e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.357563780000000e+00 | -5.357531500000000e+00 | 1.350000000000000e-04 | -3.228000000010667e-05 | PASS |
| Hartree energy | 1.803595424000000e+01 | 1.803583342000000e+01 | 3.340000000000000e-04 | 1.208199999993553e-04 | PASS |
| Int[n*v_xc] | -5.879401790000000e+00 | -5.879209980000000e+00 | 4.720000000000000e-04 | -1.918100000004586e-04 | PASS |
| Exchange energy | -3.282816990000000e+00 | -3.282713600000000e+00 | 2.540000000000000e-04 | -1.033900000000365e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.815643270000000e+00 | 7.815781420000000e+00 | 1.470000000000000e-04 | -1.381499999997260e-04 | PASS |
| External energy | -4.336571521000000e+01 | -4.336579996000000e+01 | 4.570000000000000e-04 | 8.475000000629507e-05 | PASS |
| Eigenvalue 1 | -1.051612000000000e+00 | -1.051616000000000e+00 | 1.430000000000000e-05 | 3.999999999892978e-06 | PASS |
| Eigenvalue 2 | -5.423990000000000e-01 | -5.424040000000000e-01 | 2.710000000000000e-05 | 5.000000000032756e-06 | PASS |
| Eigenvalue 3 | -5.423950000000000e-01 | -5.423710000000000e-01 | 3.300000000000000e-05 | -2.399999999991298e-05 | PASS |
| Eigenvalue 4 | -5.423760000000000e-01 | -5.423660000000000e-01 | 2.710000000000000e-05 | -9.999999999954490e-06 | PASS |