[Pw_forum] Electron affinity calculation

[Alexander Shaposhnikov]

Why the average hartree potential? 
Shouldn't it be the total potential averaged in  the median plane 
in-between the slabs?

Best Regards,
Alexander Shaposhnikov


On Wednesday 31 January 2007 21:14, Davide Ceresoli wrote:
> Alexander Shaposhnikov wrote:
> > I have tried several slab models and the first conduction band
> > is still meaningless, i.e. much higher than it should be in real
> > crystall. I have not tried to optimize the structures though.
>
> Have you subtracted the value of the vacuum level from the edge
> of the conduction band? in a slab geometry the vacuum level is
> given by the average hartree potential in the vacuum region,
> in between the slab.
>
> HTH
>
> Davide
>
>
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