[DFTB-Plus-User] request information

Bálint Aradi aradi at uni-bremen.de
Thu Nov 21 17:02:17 CET 2019

Dear Amar,

> Why did not geometry converge?
> <https://www.researchgate.net/post/why_did_not_geometry_converge>
> I am using DFTB+ for the optimization of the protein (146 atoms). so I
> got SCC converged, but Geometry did NOT converge.
> could you help me to solve this problem?

Your structure seems to be very far from equilibrium. Forces in the
first geometry are 3 orders of magnitudes higher than your force
tolerance. You just have to relax it longer. For me, it converged in
about 9000 steps with the ConjugateGradient driver and in about 3000
steps with the LBFGS driver, so maybe you should consider to use latter.

Best regards,


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

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