[DFTB-Plus-User] band structure by dftb+

[Bálint Aradi]

On 12/04/2012 03:34 AM, 刘雷 wrote:
> Thank you very much for your explaination .The valence band calculated by dftb+ is in agreement with LDA while the conduction band is not,which verifies what you said.
> However,what about diamond(C without d electron) ? It's bandstructure by dftb+ shows the same phenomenon as Si.
> What's more,by using the DFTB+ in Material Studio,I got the correct bandstructrue of Si.

 It depends very much on the Slater-Koster files you use. Accelrys
generated a few SK-files by themselves, those may have d-orbitals in them.

  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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