Input 07-sic.01-gs.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run intel_mpi_omp_autotools: [intel2022a-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 | -2.079711020000000e+01 | -2.079684332000000e+01 | 2.940000000000000e-04 | -2.668799999980820e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.357654430000000e+00 | -5.357531500000000e+00 | 1.350000000000000e-04 | -1.229299999998545e-04 | PASS |
| Hartree energy | 1.803613664000000e+01 | 1.803583342000000e+01 | 3.340000000000000e-04 | 3.032199999992713e-04 | PASS |
| Int[n*v_xc] | -5.879622480000000e+00 | -5.879242529999999e+00 | 4.370000000000000e-04 | -3.799500000010170e-04 | PASS |
| Exchange energy | -3.282941610000000e+00 | -3.282713600000000e+00 | 2.540000000000000e-04 | -2.280099999998342e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.815914010000000e+00 | 7.815781420000000e+00 | 1.470000000000000e-04 | 1.325900000006541e-04 | PASS |
| External energy | -4.336621428000000e+01 | -4.336579996000000e+01 | 4.570000000000000e-04 | -4.143199999973035e-04 | PASS |
| Eigenvalue 1 | -1.051629000000000e+00 | -1.051616000000000e+00 | 1.430000000000000e-05 | -1.300000000004076e-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 | -5.423900000000000e-01 | -5.423660000000000e-01 | 2.710000000000000e-05 | -2.400000000002400e-05 | PASS |