[DFTB-Plus-User] Covergence issue

[Bálint Aradi]

Dear Georgeta,

> Thank you very much for e-mail. Can you please confirm me or not if the
> issue of the difference in total energies is related to the versions of
> dftb+ code? 
> I have 2 versions of the code, and with one I get smaller difference in
> energies like in 9th or 10th decimal, than with I obtained  with the one
> which I used first. 

Could you be please more specific? Which are the two versions of DFTB+
you use? For which kind of system do you use them? How does your input
file look like? It is quite hard to help, without knowing any details.

Actually, total energy differences less than 1-e9 Hartree are
negligible, especially, if you use the default SCC tolerance of 1e-4.

  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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