Input 05-forces.03-Na2_go_ACBN0.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 6.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -2.621689500000000e-01 | -2.621689500000000e-01 | 1.310000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force [1] | 1.865418570000000e-05 | 1.865418570000000e-05 | 1.870000000000000e-19 | -3.388131789017201e-21 | PASS |
| Force [2] | -1.865418570000000e-05 | -1.865418570000000e-05 | 1.870000000000000e-19 | 3.388131789017201e-21 | PASS |
| Geometry [1] | -1.312667000000000e+00 | -1.312667000000000e+00 | 1.310000000000000e-14 | -2.220446049250313e-16 | PASS |
| Geometry [2] | 1.312667000000000e+00 | 1.312667000000000e+00 | 1.310000000000000e-14 | 2.220446049250313e-16 | PASS |