[DFTB-Plus-User] request information

Bálint Aradi aradi at uni-bremen.de
Mon Dec 2 10:50:55 CET 2019

Dear Amar,

> 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.

Generally, it makes sense to simulate chemically meaningful systems
(with DFTB+ but also with any other electronic structure package).
Whether that means adding hydrogen to your system or not, I can not
judge. You and your supervisor should be the ones, who know those
systems best and should decide based on your knowledge.

  Best regards,


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

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