Input 13-full_potential_hydrogen.02-gs-cg.inp
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| Total energy | -4.950073700000000e-01 | -4.950073700000000e-01 | 2.480000000000000e-07 | 0.000000000000000e+00 | PASS |
| Species displacement | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue | -4.950070000000000e-01 | -4.950070000000000e-01 | 2.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |