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

[Bálint Aradi]

On 12/03/2012 02:39 AM, 刘雷 wrote:
> Dear all,
> 
> I want to calculate the band structure dynamics of Si using dftb+.
> I followed the guide in the chapter 3 of DFTB+ recipes,however,I got a direct band gap which is nor correct.
> I'm so confused!

 It is due the SK-files. As they only contain s and p channels, only the
valence band is described properly, but not the conduction band.

  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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