Input 07-sic.01-gs.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_mpi_omp_autotools: [foss2023a-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 | -2.079710663000000e+01 | -2.079684332000000e+01 | 2.940000000000000e-04 | -2.633099999975741e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.357652450000000e+00 | -5.357531500000000e+00 | 1.350000000000000e-04 | -1.209499999994534e-04 | PASS |
| Hartree energy | 1.803613488000000e+01 | 1.803583342000000e+01 | 3.340000000000000e-04 | 3.014599999993095e-04 | PASS |
| Int[n*v_xc] | -5.879622130000000e+00 | -5.879242529999999e+00 | 4.370000000000000e-04 | -3.796000000004796e-04 | PASS |
| Exchange energy | -3.282941420000000e+00 | -3.282713600000000e+00 | 2.540000000000000e-04 | -2.278200000001007e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.815912540000000e+00 | 7.815781420000000e+00 | 1.470000000000000e-04 | 1.311200000007062e-04 | PASS |
| External energy | -4.336621138000000e+01 | -4.336579996000000e+01 | 4.570000000000000e-04 | -4.114199999989410e-04 | PASS |
| Eigenvalue 1 | -1.051628000000000e+00 | -1.051616000000000e+00 | 1.430000000000000e-05 | -1.200000000012302e-05 | 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 | -5.423890000000000e-01 | -5.423660000000000e-01 | 2.710000000000000e-05 | -2.299999999999525e-05 | PASS |