[DFTB-Plus-User] Please help me with questions in using own defined skf file
Bálint Aradi
aradi at uni-bremen.de
Tue Oct 22 10:03:42 CEST 2019
> Starting initialization...
> --------------------------------------------------------------------------------
> ERROR!
> -> Failure in short-range gamma cut-off : requested tolerance too large
> : 0.000000
>
>
> It is difficult for me to track this problem. Could anyone please help
> me with this?
My guess is, that your Hubbard-U values in the SK-files are wrong (maybe
0?).
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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