[DFTB-Plus-User] Good convergence conditions for molecules.

[Bálint Aradi]

Dear Shiddheswar,

> MaxForceComponent [eV/AA]= 1.0e-6. I used MaxSteps=10000. But still the
> geometry didn't converge. What should I do? Is there any rule of thumb
> or best settings for convergence? Any tips would be helpful.

That's a very-very tight convergence limit, for normal geometry
optimisation one usually uses roughly 4 orders of magnitude higher limits.

Please, note that this list is meant for discussions about DFTB+ related
questions. Most subscribers won't have the capacity to answer general
questions about how to do reliably atomistic simulations. Before posting
a topic, please consider whether it fits to the topic list, and whether
it would be interesting for the broader audience of DFTB+ user.

  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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