Input 01-octopus_basics-getting_started.01-H_atom.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Number of SCF iterations | 1.200000000000000e+01 | 1.200000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue | -2.331400000000000e-01 | -2.331460000000000e-01 | 1.000000000000000e-04 | 6.000000000006001e-06 | PASS |
| Total Energy | -4.466532500000000e-01 | -4.466290800000000e-01 | 1.000000000000000e-04 | -2.416999999999003e-05 | PASS |