Input 01-carbon_atom.04-smear.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 6.809999999999999e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -1.467410507200000e+02 | -1.467410507200000e+02 | 7.340000000000000e-08 | -2.842170943040401e-14 | PASS |
| Eigenvalue [1up] | -1.446074200000000e+01 | -1.446074200000000e+01 | 7.230000000000000e-06 | 0.000000000000000e+00 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4down] | -3.681657000000000e+00 | -3.681657000000000e+00 | 1.840000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation [4down] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |