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

[李捷]

Hello, Dr Aradi,
Thanks for your reply. Since the only two s-k files we need are for Cu and
C, I am wondering if there is some way just to create these two specific
files. Without it, we can't do anything for our project even we have the
s-k files for all the other elements. Thanks again.

On Fri, May 8, 2015 at 4:52 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> 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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