[DFTB-Plus-User] DOS and zero energy
balint.aradi at bccms.uni-bremen.de
Wed Jul 6 08:57:33 CEST 2011
> I did comparisons between DOS for slab with and without adsorbates. I know that in some other codes, there is a need to shift DOS obtained in order to obtain the same zero energy between different calculations.
> Is it the same with DFTB+? How is defined the zero energy, and how to find the eventual shift value?
Yes, also in DFTB, the zero level of energy is ill defined in periodic
systems. One way to compare DOS-es for different calculations would be
to shift them, so that some characteristic peaks of the slab, which are
unaffected by the presence of the adsorbate, match.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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