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Dear All,

I want to do a calculation of ZnO Layer with different charge states.(option NELECT ...)
I know that I can do it in vasp with bulk calculations, but if I do it with layer, I want to know if the correct background charge is implemented in vasp.

thank you.

Johann

Yes, VASP will add a uniform background charge to the unit cell. The VASP manual has some brief discussions regarding calculations of charged slab.

yes i know this. But is this the same background charge as in bulk calculations? if yes it is wrong because layer geometry includes regions without atoms.

The background charge should fill uniformly the unit cell. As far as I know, the background charge is implicitly put into the calculation by removing the G=0 terms in the Kohn-Sham equation. As such, I doubt that you can specify the region to be filled by the background charge.