Input 05-forces.03-Na2_go_ACBN0.inp
Commits >
Commit 61d12a07bb2f18211cbe349e5d87c7e10e0bf297 >
Run foss_cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 6.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -2.621689700000000e-01 | -2.621689500000000e-01 | 1.310000000000000e-07 | -1.999999998947288e-08 | PASS |
| Force [1] | 1.865337160000000e-05 | 1.865418570000000e-05 | 1.870000000000000e-19 | -8.141000000016563e-10 | FAIL |
| Force [2] | -1.865337160000000e-05 | -1.865418570000000e-05 | 1.870000000000000e-19 | 8.141000000016563e-10 | FAIL |
| Geometry [1] | -1.312667000000000e+00 | -1.312667000000000e+00 | 1.310000000000000e-14 | -2.220446049250313e-16 | PASS |
| Geometry [2] | 1.312667000000000e+00 | 1.312667000000000e+00 | 1.310000000000000e-14 | 2.220446049250313e-16 | PASS |