[DFTB-Plus-User] Si with d orbital

[Bálint Aradi]

On 04/07/2014 12:55 PM, Argo Nurbawono wrote:
> Dear all,
> 
> the Slater-Koster file for silicon (Si-Si.skf) always produce a direct
> band gap because d orbital is missing. 
> 
> Does anyone know how to get around this problem? Are there already
> Slater-Koster that can handle this?

You could try the Si in the matsci set, which has d-orbitals.

  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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