Input 40-evo.02-par_states.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.130000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -1.650657900000000e-01 | -1.650657900000000e-01 | 8.249999999999999e-09 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -6.254331000000000e-02 | -6.254331000000000e-02 | 3.130000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.489657000000000e-01 | 1.489656600000000e-01 | 7.450000000000000e-08 | 4.000000000670134e-08 | PASS |
| Int[n*v_xc] | -1.937192800000000e-01 | -1.937192300000000e-01 | 9.690000000000000e-08 | -5.000000000143778e-08 | PASS |
| Exchange energy | -1.309138800000000e-01 | -1.309138500000000e-01 | 6.550000000000000e-08 | -3.000000001196490e-08 | PASS |
| Correlation energy | -1.636217000000000e-02 | -1.636217000000000e-02 | 1.640000000000000e-16 | 3.469446951953614e-18 | PASS |
| Kinetic energy | 1.590440500000000e-01 | 1.590440700000000e-01 | 7.950000000000000e-08 | -2.000000001722846e-08 | PASS |
| External energy | -3.257994600000000e-01 | -3.257994600000000e-01 | 1.630000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -6.254300000000000e-02 | -6.254400000000000e-02 | 3.130000000000000e-05 | 1.000000000001000e-06 | PASS |