Input 42-full_potential_anc.03-sf-zora.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run intel_mpi_omp_autotools: [intel2022a-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 | -5.058411700000000e-01 | -5.058411700000000e-01 | 5.060000000000000e-15 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.058411700000000e-01 | -5.058411700000000e-01 | 5.060000000000000e-15 | 0.000000000000000e+00 | PASS |
| Hartree energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 5.193680500000000e-01 | 5.193680500000000e-01 | 2.600000000000000e-09 | 0.000000000000000e+00 | PASS |
| External energy | -1.025209220000000e+00 | -1.025209220000000e+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 |