[DFTB-Plus-User] Generating SK files based on published parameter values

[Sharma SRK Chaitanya Yamijala]

Hi Balint,

Thanks. I did that. Maybe because of holiday season, there are no replies
yet :(. I will wait :)





--------------------------------------------------------------------
Sharma
http://www.chem.rochester.edu/groups/huo/people/


On Thu, Dec 29, 2016 at 1:40 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Sharma,
>
> > Thanks for your quick response. I need the parameters for other
> > systems as well (mainly Cd and Se with CHNO as in J. Chem. Theory
> > Comput. 2011, 7, 2262–2276). These parameters are not available on
> > DFTB.org. As tiorg are available and both Ti paper and Cd paper
> > published similar kind of parameters (like cutoffs etc.), I asked the
> > question. I thought I would first reproduce Ti parameters and then
> > try the Cd and Se ones. However, you said it is difficult to generate
> > them.
>
> > Is there any other option?
>
> If the parameters are not on DFTB.ORG yet, just contact the authors and
> ask them for the SK-files. :-)
>
>   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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