Input 42-full_potential_anc.03-sf-zora.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_opt_autotools: [foss2023a-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 | -1.025209230000000e+00 | -1.025209220000000e+00 | 5.130000000000000e-08 | -9.999999939225290e-09 | 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 | -9.170200000000001e-02 | -9.170300000000001e-02 | 4.590000000000000e-05 | 1.000000000001000e-06 | PASS |