[DFTB-Plus-User] Fermi level in DOS and Band calculation

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Aug 28 10:00:13 CEST 2012


Dear R,

> order to calculate the DOS at temperatures higher than 0K what shall I
> do? I thought it can not be done...

 In metallic systems, it would make not much sense to do it a 0K.

> Second, and less important, for the Valence Band edge...I normally count
> the electrons and check the correlative orbital, is there any other mean
> of doing this?


 Thats the best way. Alternatively, you can look at the occupations and
see where 2.0 (or 1.0) changes to 0.0. But that could be somewhat
misleading, if you have dopants in your system.

 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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