[DFTB-Plus-User] basis develop

Zhu Xi ustc0200 at gmail.com
Fri May 29 11:13:59 CEST 2009

Dear Bálint

Thanks for your reply.

I have read some paper about SK, while, I can't find the format of the
sk files, could you give some advice about the file format? I can
develop some basis after knowing the format.
Thanks for your help!.

Best Regards

Nanyang Technological University

2009/5/29, Bálint Aradi <balint.aradi at bccms.uni-bremen.de>:
> Dear Zhu Xi,
> > how to develop atomic basis by user-self?  Thanks!
> At the moment we do not have public tools to create new basis sets. The
> reason for that is, that in contrast to pseudo potentials, creating
> parametrization (especially repulsive potentials) for DFTB+ is a rather
> cumbersome process needing a lot experience. We are in the process of
> developing a "semi-automatic" parametrization tool, but this is far from
> being mature enough for production or public release.
>  Best regards
>   Bálint
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at dftb-plus.info
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user

More information about the DFTB-Plus-User mailing list