Input 03-octopus_basics-total_energy_convergence.02-methane.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_foss-cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.380000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total Energy | -2.190373430200000e+02 | -2.190373430200000e+02 | 1.100000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.599096500000000e+01 | -1.599096500000000e+01 | 8.000000000000000e-13 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -9.065614999999999e+00 | -9.065616000000000e+00 | 4.530000000000000e-05 | 1.000000001027956e-06 | PASS |
| Eigenvalue 3 | -9.065614999999999e+00 | -9.065616000000000e+00 | 4.530000000000000e-05 | 1.000000001027956e-06 | PASS |
| Eigenvalue 4 | -9.065614999999999e+00 | -9.065616000000000e+00 | 4.530000000000000e-05 | 1.000000001027956e-06 | PASS |