Input 05-forces.02-Na2_go.inp
Commits >
Commit 705c4760eef009c58a165e8716adc8057257a566 >
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-01 | 0.000000000000000e+00 | PASS |
| Total energy | -3.599781000000000e-01 | -3.599781000000000e-01 | 1.800000000000000e-06 | 0.000000000000000e+00 | PASS |
| Force [1] | -3.922076660000000e-04 | -3.922076660000000e-04 | 1.960000000000000e-11 | 5.421010862427522e-20 | PASS |
| Force [2] | 3.922076660000000e-04 | 3.922076660000000e-04 | 1.960000000000000e-11 | -5.421010862427522e-20 | PASS |
| Geometry [1] | -1.380886000000000e+00 | -1.380886000000000e+00 | 6.900000000000000e-06 | 0.000000000000000e+00 | PASS |
| Geometry [2] | 1.380886000000000e+00 | 1.380886000000000e+00 | 6.900000000000000e-06 | 0.000000000000000e+00 | PASS |