Input 12-forces.03-N2_gs.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_min_autotools: [foss2022a-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 | -1.949762840000000e+01 | -1.949762840000000e+01 | 9.750000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force | -2.632310240000000e+00 | -2.632310240000000e+00 | 2.630000000000000e-14 | 0.000000000000000e+00 | PASS |
| Force Ion-ion | -1.111111110000000e+01 | -1.111111110000000e+01 | 5.559999999999999e-07 | 0.000000000000000e+00 | PASS |
| Force Local | 5.501503440000000e+00 | 5.501503440000000e+00 | 2.750000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force NL | 2.977297410000000e+00 | 2.977297410000000e+00 | 1.490000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force SCF | 9.835169450000000e-09 | 9.835178000000001e-09 | 1.960000000000000e-14 | -8.550000000243953e-15 | PASS |