Input 35-zora.01-gs.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Total energy | -8.261956200000000e-01 | -8.261956200000000e-01 | 4.130000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -3.032755600000000e-01 | -3.032755600000000e-01 | 1.520000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.229200600000000e-01 | -5.229200600000000e-01 | 2.610000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 4.474417800000000e-01 | 4.474417800000000e-01 | 2.240000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -9.703618400000000e-01 | -9.703618400000000e-01 | 4.850000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -6.043710000000000e-01 | -6.043710000000000e-01 | 3.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -6.043710000000000e-01 | -6.043710000000000e-01 | 3.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | 1.267980000000000e-01 | 1.267980000000000e-01 | 6.340000000000000e-06 | 0.000000000000000e+00 | PASS |