[DFTB-Plus-User] Sk Files

Bálint Aradi aradi at uni-bremen.de
Thu Sep 12 11:01:35 CEST 2019

Dear Elen,

> I have a question related to s-k files. I will need to generate sk files
> for new compounds, namely, for pairs which is consist of Ga, As, Au.
> Does anyone have a guidance for this problem?

We are in the process to integrate the parameterisation tools ready for
the next DFTB+ release, as they will become part of the official DFTB+
package. That is still in progress. I hope, within a few weeks we can
point you to an experimental feature branch containing all those tools.

  Best regards,


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

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