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

[李捷]

Dear Dr. Aradi
Thank you very much for sending me the files and I appreciate it a lot for
your help. I will try to do some calculations of the system I am studying
using the the files you sent me and see what will the result looks like.

BTW, correct me if I am wrong, my understanding is that the s-k files for
any element are highly dependable on the environment the element resides
in. For example, the s-k files for Cu and C should be different in an
environment where there are only Cu and C atoms (in case such a system
exists) to those in an environment where there are  Cu, C, H, and O in the
system.

If the statement above is true, the system I am studying indeed contains
Cu, C, H and O and the s-k files I don't have is between Cu and C. To
generate s-k files for Cu and C which can best fit my system, I was
wondering to start with some simple compound like CuHCO3 which includes all
the elements I need but are much simpler in structure and use Material
Studio to generate the s-k files. Please let me know if this is the right
approach to proceed or if there is anything I am doing wrong?

Thanks again for your help.

Best,

Jie


On Wed, May 20, 2015 at 7:17 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Jie,
>
> > Thank you very much for your reply and information. I definitely would
> > like to try those files you mentioned but I can't find them from the
> > link you sent. I appreciate it a lot if you can let me know how can I
> > get them? We will definitely acknowledge your contribution in any
> > resulting publications.
>
> attached you find the Cu-C files we have used in the mentioned article.
>
>   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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