Layer calculation/ Background charge

Message

ivan · #1 Post by **ivan** » Wed Jan 25, 2012 12:03 pm

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

tlchan · #2 Post by **tlchan** » Sat Jan 28, 2012 4:48 am

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

ivan · #3 Post by **ivan** » Wed Feb 01, 2012 3:38 pm

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.

tlchan · #4 Post by **tlchan** » Mon Feb 06, 2012 5:13 am

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.