Input 07-sic.01-gs.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.079674303000000e+01 | -2.079684332000000e+01 | 2.940000000000000e-04 | 1.002900000024454e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.357443740000000e+00 | -5.357531500000000e+00 | 1.350000000000000e-04 | 8.776000000043638e-05 | PASS |
| Hartree energy | 1.803558996000000e+01 | 1.803583342000000e+01 | 3.340000000000000e-04 | -2.434600000000842e-04 | PASS |
| Int[n*v_xc] | -5.878780480000000e+00 | -5.879209980000000e+00 | 4.720000000000000e-04 | 4.295000000000826e-04 | PASS |
| Exchange energy | -3.282489820000000e+00 | -3.282713600000000e+00 | 2.540000000000000e-04 | 2.237800000002288e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.815855710000000e+00 | 7.815781420000000e+00 | 1.470000000000000e-04 | 7.429000000058750e-05 | PASS |
| External energy | -4.336569913000000e+01 | -4.336579996000000e+01 | 4.570000000000000e-04 | 1.008300000009399e-04 | PASS |
| Eigenvalue 1 | -1.051610000000000e+00 | -1.051616000000000e+00 | 1.430000000000000e-05 | 5.999999999950489e-06 | PASS |
| Eigenvalue 2 | -5.424190000000000e-01 | -5.424040000000000e-01 | 2.710000000000000e-05 | -1.499999999998725e-05 | PASS |
| Eigenvalue 3 | -5.423460000000000e-01 | -5.423710000000000e-01 | 3.300000000000000e-05 | 2.500000000005276e-05 | PASS |
| Eigenvalue 4 | -5.423460000000000e-01 | -5.423660000000000e-01 | 2.710000000000000e-05 | 2.000000000002000e-05 | PASS |