[DFTB-Plus-User] Maximal force component

[Bálint Aradi]

Dear S. Nenon,


> I have a question regarding geometry optimization procedure.
> If I extract the maximal force component at each step of an
> optimization, the value is sometimes under the MaxForceComponent value
> defined in dftb_in.hsd, but the calculation doesn't stop.
> 

 This is due to the way the conjugate gradient optimizer is implemented
currently, as it only stops when the line search was sufficient. That
leads to the artefact, that you may observer forces slightly below your
criterion and the program still does not stop. I agree, that this
behaviour is somewhat unfortunate, so probably I'll go to fix this. But
for the moment, you'll have to live with it, sorry.

  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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