Input 42-full_potential_anc.03-sf-zora.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss-cmake-zen4: [foss2023a-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 | -5.058410500000000e-01 | -5.058411900000001e-01 | 2.530000000000000e-07 | 1.400000000373325e-07 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.058410500000000e-01 | -5.058411900000001e-01 | 2.530000000000000e-07 | 1.400000000373325e-07 | PASS |
| Hartree energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 5.193226100000000e-01 | 5.193226100000000e-01 | 2.600000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.025163670000000e+00 | -1.025163670000000e+00 | 5.130000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -5.058410000000000e-01 | -5.058410000000000e-01 | 2.530000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -5.058410000000000e-01 | -5.058410000000000e-01 | 2.530000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -9.170300000000001e-02 | -9.170300000000001e-02 | 4.590000000000000e-05 | 0.000000000000000e+00 | PASS |