Input 05-forces.02-Na2_go.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
Name | Value | Reference | Precision | Difference | Status |
SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
Total energy | -3.599812200000000e-01 | -3.599812200000000e-01 | 1.800000000000000e-07 | 0.000000000000000e+00 | PASS |
Force [1] | -8.042444050000000e-05 | -8.042444050000000e-05 | 4.020000000000000e-12 | 0.000000000000000e+00 | PASS |
Force [2] | 8.042444050000000e-05 | 8.042444050000000e-05 | 4.020000000000000e-12 | 0.000000000000000e+00 | PASS |
Geometry [1] | -1.385826000000000e+00 | -1.385826000000000e+00 | 6.930000000000000e-06 | 0.000000000000000e+00 | PASS |
Geometry [2] | 1.385826000000000e+00 | 1.385826000000000e+00 | 6.930000000000000e-06 | 0.000000000000000e+00 | PASS |