cu_111_surface_and_k-points_sampling
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision | ||
|
cu_111_surface_and_k-points_sampling [2015/05/29 00:14] krejcio |
cu_111_surface_and_k-points_sampling [2015/05/29 08:11] |
||
|---|---|---|---|
| Line 1: | Line 1: | ||
| - | Since we know, that the lattice parameter is 3.66 Angstrom, here is the structure for testing the sufficiency of the k-points sampling of the IBZ. | ||
| - | The geometry is in Cu_111.bas file: | ||
| - | 5 | ||
| - | 29 0.00000 1.49419 10.00000 | ||
| - | 29 0.00000 0.00000 12.11310 | ||
| - | 29 1.29401 0.74709 14.22620 | ||
| - | 29 0.00000 1.49419 16.33931 | ||
| - | 29 0.00000 0.00000 18.45241 | ||
| - | And the lattice vector for the Cu (111) surface is in Cu_111.lvs: | ||
| - | 2.58801 0.00000 0.00000 | ||
| - | 1.29401 2.24128 0.00000 | ||
| - | 0.00000 0.00000 99.99999 | ||
| - | The last 2 layers will be fixed during optimization, therefore FRAGMENTS file contains: | ||
| - | 0 | ||
| - | 1 | ||
| - | 2 | ||
| - | 4 1 1 1 | ||
| - | 5 1 1 1 | ||
| - | The amount of the k-points is not known, therefore one should check, whether the total energy and geometry changes with amount of the k-points. For this reason 3 files containing 8, 18 and 32 k-points: | ||
| - | Cu_111.8.kpts contains 4x4 k-points reduced to 8 k-points by inversion: | ||
| - | 8 | ||
| - | -0.91042715 -0.52563387 0.00000000 0.12500000 | ||
| - | -0.91042715 0.17521401 0.00000000 0.12500000 | ||
| - | -0.91042715 0.87606192 0.00000000 0.12500000 | ||
| - | -0.91042715 -1.22648176 0.00000000 0.12500000 | ||
| - | -0.30347571 -0.87605917 0.00000000 0.12500000 | ||
| - | -0.30347571 -0.17521130 0.00000000 0.12500000 | ||
| - | -0.30347571 0.52563661 0.00000000 0.12500000 | ||
| - | -0.30347571 1.22648454 0.00000000 0.12500000 | ||
| - | Cu_111.18.kpts contains 6x6 k-points reduced to 18 k-points by inversion: | ||
cu_111_surface_and_k-points_sampling.txt ยท Last modified: 2015/05/29 08:11 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
