[DFTB-Plus-User] DOS and zero energy

[Nénon Sébastien]

Thank you very much!

Best Regards

Sebastien
> 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,
> 
>   Bálint
> 
> 
>