Input 03-octopus_basics-total_energy_convergence.01-N_atom.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 5.000000000000000e-03 | 0.000000000000000e+00 | PASS |
| Total Energy | -2.565682111000000e+02 | -2.565682111000000e+02 | 1.280000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.985626100000000e+01 | -1.985626100000000e+01 | 9.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -6.753304000000000e+00 | -6.753304000000000e+00 | 3.380000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -6.753304000000000e+00 | -6.753304000000000e+00 | 3.380000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -6.753304000000000e+00 | -6.753304000000000e+00 | 3.380000000000000e-05 | 0.000000000000000e+00 | PASS |