[DFTB-Plus-User] C-C Slater-Koster File Suitable for Electronic-Bandstructure Calclations
aradi at uni-bremen.de
Fri Apr 21 14:24:59 CEST 2017
> I am using DFTB+ to produce electronic band structures of diamond.
> However, I have found that although the pbc parameter set reproduces
> correct features, it fails to produce the correct energies. Does anyone
> know of a C-C Slater-Koster file suitable for electronic band-structure
PBC set is not meant to calculate conduction band features. (Reproduces
only VB correctly.) Unfortunately, all available sets on DFTB.ORG for
carbon only include s and p orbitals, so none of them would give you a
correct conduction band.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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