[DFTB-Plus-User] request information

[Bálint Aradi]

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,

  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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