[DFTB-Plus-User] request information

Amar Ansi amaralansi at gmail.com
Thu Nov 28 08:39:55 CET 2019


Dear Prof. Bálint

Thank you for your replying. my structure has C, N, O, and S atoms, I have
used conjugategradient driver and 10000 steps, as well as LBFGS driver and
5000. but the problem still not solve it. so I have a question: the
structure should have H atom? i.e I should add H atom to system or not.

regards
Amar




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11/28/19,
03:39:06 PM

‫في الجمعة، 22 نوفمبر 2019 في 12:02 ص تمت كتابة ما يلي بواسطة ‪Bálint
Aradi‬‏ <‪aradi at uni-bremen.de‬‏>:‬

> 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,
>
> 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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