[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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