[DFTB-Plus-User] DOS and zero energy
s.nenon at ism.u-bordeaux1.fr
Wed Jul 6 09:32:08 CEST 2011
Thank you very much!
> Deare Sébastien,
> > 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.
> Best regards,
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