[Pw_forum] Electron affinity calculation

Davide Ceresoli ceresoli at sissa.it
Wed Jan 31 16:14:22 CET 2007


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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