[DFTB-Plus-User] How to generate s-k files?

[Bálint Aradi]

Dear Jie,

> I am new to DFTB code and I would like to run it to on a system which
> contains Cu and C atoms. Currently the database of s-k files does not
> have s-k files for Cu and C. I have tried to search for information
> about how to generate a s-k file but couldn't find anything that can
> meet my need. Although I found some papers which include the s-k
> parameters, I am not sure how to generate a s-k file based on those
> parameters? Is there a detailed instruction about how to generate a s-k
> file step by step? 

Currently there are no easy publicly available tools for that. We are
working towards releasing one which could be used as user friendly as
DFTB+ itself, but that may still take a while...

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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