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

Bálint Aradi aradi at uni-bremen.de
Thu Dec 29 19:40:10 CET 2016

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,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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