Input 01-octopus_basics-getting_started.01-H_atom.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run intel_mpi_autotools: [intel2023a-mpi]
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 | -2.331520000000000e-01 | -2.331460000000000e-01 | 1.000000000000000e-04 | -6.000000000006001e-06 | PASS |
| Total Energy | -4.466666600000000e-01 | -4.466290800000000e-01 | 1.000000000000000e-04 | -3.757999999998152e-05 | PASS |