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

[Jiang WANG]

Dear Bálint,

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

Best regards,

Jiang

2014-12-29 16:34 GMT+08:00 Bálint Aradi <aradi at uni-bremen.de>:

> Dear Jiang,
>
> > In the tutorial courses, it sets Filling = Fermi {Temperature [Kelvin] =
> > 100} as the graphene is metallic. For hexagonal boron nitride, how can I
> > set the value of the Temperature [Kelvin]  of   Filling = Fermi {}?
>
> As long, as you do not have any defects in it, you can leave the
> settings away, which is equivalent to set it to 0 Kelvin.
>
>   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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