Input 02-neon_mpi.01-ground_state-IP_par_domains.inp
Commits >
Commit 155f01ef7d18124a1050c3611747e8f8b44bbe31 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 | -8.755795350000000e+01 | -8.755795211000000e+01 | 1.000000000000000e-04 | -1.389999994216851e-06 | PASS |
| Eigenvalue 5 | -3.987813000000000e+00 | -3.987813000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 | -3.088058000000000e+00 | -3.088058000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |