[DFTB-Plus-User] Condition to stop Geometry Optimization

Bálint Aradi aradi at uni-bremen.de
Fri Apr 21 14:31:29 CEST 2017

Dear Gabriela,

> I was wondering if the algorithm has more conditions to conclude the 
> geometry optimization (the manual specifically states that after 
> obtaining a /MaxForceComponent/ under the threshold the optimization
> is stopped).

Due to the internals of the conjugate gradient engine, sometimes it
makes 1 or 2 additional steps before stopping.

Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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