[CP2K-user] [CP2K:18275] Re: Ways to find Special K-points for Band Structure

DMT dobromirak at gmail.com
Mon Jan 2 10:35:23 UTC 2023

I found a software called vaspkit, it was available from github and it does 
not require vasp to run. It requires only a POSCAR file with a defined cell 
and atom coordinates (you can export to POSCAR with VMD). Unfortunately, 
sometimes vaspkit works and sometimes it does not. There are simply cases 
where it prints the files without the information inside of them - no 
rotated geometry (cell definition + coordinates after the High-symmetry 
K-points are found) and no K-points.

Best Regards,

On Sunday, January 1, 2023 at 1:37:26 AM UTC+2 DMT wrote:

> Hello,
> 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,
> Dobromir

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