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

[MF]

I have never used it but Materials Studio says it can generate s-k files if you have DFTB+ and Dmol. Although, it will cost you $$$. Maybe the developers can comment more on this.

Sent from my iPhone

> On May 8, 2015, at 1:52 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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