Input 36-kli_x.01-gs.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_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-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.497399312000000e+01 | -1.497399312000000e+01 | 7.490000000000000e-08 | 1.776356839400250e-15 | PASS |
| Exchange energy | -2.491539910000000e+00 | -2.491539910000000e+00 | 1.250000000000000e-07 | -4.440892098500626e-16 | PASS |
| Eigenvalue [1 up] | -8.114540000000000e-01 | -8.114540000000000e-01 | 4.060000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1 dn] | -1.029049000000000e+00 | -1.029048000000000e+00 | 5.150000000000000e-06 | -1.000000000139778e-06 | PASS |
| Eigenvalue [4 up] | -3.897000000000000e-01 | -3.896960000000000e-01 | 1.950000000000000e-05 | -4.000000000004000e-06 | PASS |
| Eigenvalue [4 dn] | -5.912010000000000e-01 | -5.911990000000000e-01 | 2.960000000000000e-05 | -1.999999999946489e-06 | PASS |