Input 05-forces.02-Na2_go.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.260000000000000e-16 | 0.000000000000000e+00 | PASS |
| Total energy | -3.597996900000000e-01 | -3.597996900000000e-01 | 1.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force [1] | -2.707504170000000e-05 | -2.707504170000000e-05 | 1.350000000000000e-12 | 3.388131789017201e-21 | PASS |
| Force [2] | 2.707504170000000e-05 | 2.707504170000000e-05 | 1.350000000000000e-12 | -3.388131789017201e-21 | PASS |
| Geometry [1] | -1.385549000000000e+00 | -1.385549000000000e+00 | 6.930000000000000e-06 | 2.220446049250313e-16 | PASS |
| Geometry [2] | 1.385549000000000e+00 | 1.385549000000000e+00 | 6.930000000000000e-06 | -2.220446049250313e-16 | PASS |