Input 01-carbon_atom.02-psf_l1.inp
Commits >
Commit 91746b7e50d5ea0025b393f8233f16beebc5d069 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 5.520000000000000e+00 | 0.000000000000000e+00 | PASS |
| Total energy | -1.468098278300000e+02 | -1.468098278300000e+02 | 7.340000000000000e-09 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1up] | -1.446529900000000e+01 | -1.446529900000000e+01 | 7.230000000000000e-06 | 1.776356839400250e-15 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4down] | -3.682708000000000e+00 | -3.682708000000000e+00 | 1.840000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [4down] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |