Input 34-jellium_slab.01-gs.inp
Commits >
Commit db5a37a45dcf968be97880dd1f5766f32ce63f3a >
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-04 | 0.000000000000000e+00 | PASS |
| Total k-points | 9.000000000000000e+00 | 9.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | 1.874470800000000e+00 | 1.874471000000000e+00 | 1.000000000000000e-04 | -1.999999998947288e-07 | PASS |
| Ion-ion energy | 9.652184900000000e-01 | 9.652184900000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.530756000000000e-02 | -7.530750000000000e-02 | 1.000000000000000e-04 | -5.999999999617422e-08 | PASS |
| Hartree energy | -9.659362900000000e-01 | -9.659364300000000e-01 | 1.000000000000000e-04 | 1.399999999263102e-07 | PASS |
| Exchange energy | -4.747554000000000e-02 | -4.747554000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.476684000000000e-02 | -1.476684000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 5.993830000000000e-03 | 5.993830000000000e-03 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| External energy | 1.931437230000000e+00 | 1.931437360000000e+00 | 1.000000000000000e-04 | -1.300000000981072e-07 | PASS |