Input 12-forces.03-N2_gs.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-14 | 0.000000000000000e+00 | PASS |
| Total energy | -1.949769913000000e+01 | -1.949769913000000e+01 | 9.750000000000001e-08 | 0.000000000000000e+00 | PASS |
| Force | -2.632309620000000e+00 | -2.632309620000000e+00 | 1.320000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force Ion-ion | -1.111111110000000e+01 | -1.111111110000000e+01 | 5.559999999999999e-07 | 0.000000000000000e+00 | PASS |
| Force Local | 5.501548650000000e+00 | 5.501548650000000e+00 | 2.750000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force NL | 2.977252870000000e+00 | 2.977252870000000e+00 | 1.490000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force SCF | -2.650216050000000e-08 | -2.650216245000000e-08 | 1.610000000000000e-14 | 1.949999996485701e-15 | PASS |