Input 15-bandstructure.03-wannier90_setup.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Unit cell rlattice 1,1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| Unit cell rlattice 2,1 | 2.698803760000000e+00 | 2.698803760000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| Unit cell rlattice 3,1 | 2.698803760000000e+00 | 2.698803760000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| Atom 1 coord. 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| Atom 2 coord. 1 | 2.500000000000000e-01 | 2.500000000000000e-01 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| num_bands | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| num_wann | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| mp_grid 1 | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| mp_grid 2 | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| mp_grid 3 | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 10 (x) | -2.500000000000000e-01 | -2.500000000000000e-01 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 10 (y) | 2.500000000000000e-01 | 2.500000000000000e-01 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 10 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 20 (x) | -2.500000000000000e-01 | -2.500000000000000e-01 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 20 (y) | -2.500000000000000e-01 | -2.500000000000000e-01 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |
| k-point 20 (z) | -2.500000000000000e-01 | -2.500000000000000e-01 | 1.970000000000000e-07 | 0.000000000000000e+00 | PASS |