Input 05-forces.03-Na2_go_ACBN0.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 6.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -2.607820500000000e-01 | -2.607820500000000e-01 | 1.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force [1] | -4.478648600000000e-04 | -4.478648600000000e-04 | 1.350000000000000e-12 | 0.000000000000000e+00 | PASS |
| Force [2] | 4.478648600000000e-04 | 4.478648600000000e-04 | 1.350000000000000e-12 | 0.000000000000000e+00 | PASS |
| Geometry [1] | -1.303718000000000e+00 | -1.303718000000000e+00 | 6.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Geometry [2] | 1.303718000000000e+00 | 1.303718000000000e+00 | 6.930000000000000e-06 | 0.000000000000000e+00 | PASS |