[DFTB-Plus-User] Si with d orbital

Argo Nurbawono argo.nurbawono at gmail.com
Mon Apr 7 12:55:27 CEST 2014


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?

Thanks.

-- 
Regards,

Argo Nurbawono.

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