[DFTB-Plus-User] MD simulation get stuck without errors

[Bálint Aradi]

Dear Lee,

> However, now I'm faced with new and common problem,
> my MD simulations always stop due to big SCC error,
> it seems that SCC cannot converge even after 1000 steps,
> resulting in the simulations of 30000-40000 steps while I want 100000 steps.

That is usually a sign of dissolving structures. Check, whether the
geometry still makes sense. Maybe, the MD runs completely differently as
you think it does.

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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