[CP2K-user] [CP2K:18270] Ways to find Special K-points for Band Structure

DMT dobromirak at gmail.com
Sat Dec 31 23:37:26 UTC 2022


to my understanding automatically generated K-points cannot serve as well 
as the actual Special K-points for the Brillouine zone in reciprocal space.

I tried using the tool SeeK-path (
https://www.materialscloud.org/work/tools/seekpath) but often it gives 
wrong geometry (moves atoms around through cell walls in the elementary 
cell) regardless of adjustments in the cell dimensions. Any adjustment from 
dimensions too small to dimensions too big for the geometry gives (various, 
but still) errors. And there is no way to use it with the original 
geometry, as the Special Kpoints coordinates it gives are to only be used 
with the new cell definition and coordinates it gives.

Are there any other ways to find the actual Special points ?

Best Regards,

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