Input 12-forces.01-N2_gs.inp
Commits >
Commit 69bdc22e524ab1df7701119670aff9b913714e90 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.983231156000000e+01 | -1.983231156000000e+01 | 9.920000000000000e-08 | -3.552713678800501e-15 | PASS |
| Force | 3.188231940000000e-01 | 3.188231940000000e-01 | 1.590000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force Ion-ion | -3.429355280000000e+00 | -3.429355280000000e+00 | 1.710000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force Local | 3.224397720000000e+00 | 3.224397720000000e+00 | 1.610000000000000e-07 | -4.440892098500626e-16 | PASS |
| Force NL | 5.237807580000000e-01 | 5.237807580000000e-01 | 2.620000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force SCF | -6.025700260000000e-09 | -6.025703900000000e-09 | 6.630000000000000e-15 | 3.640000000498583e-15 | PASS |