Input 08-carbon_fhi.01-gs.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.468134881300000e+02 | -1.468134881000000e+02 | 7.340000000000000e-07 | -2.999999537678377e-08 | PASS |
| Eigenvalue [1up] | -1.446683800000000e+01 | -1.446683800000000e+01 | 7.230000000000000e-13 | 1.776356839400250e-15 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4down] | -3.682720000000000e+00 | -3.682720000000000e+00 | 1.840000000000000e-04 | -4.440892098500626e-16 | PASS |
| Occupation [4down] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |