[DFTB-Plus-User] how to set the value of the Temperature [Kelvin] of Filling = Fermi {}.

[Bálint Aradi]

Dear Jiang,

> Thank you for your response.
> There are defects in my calculated hexagonal boron nitride, should I set it?

This depends on the electronic structure of your defects. If you have
partially filled levels, you should set it to some final temperature
(e.g. 100 K) to avoid eventual convergence problems.

  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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