[Pw_forum] point charge

[xirainbow]

Dear Ali Kazempour:

   I want to know if  espresso  can do charged vacancy calculation or not? I
> know about isolated atoms but I am not sure about big bulk supercell?
>
I found the following content at
http://ammin.geoscienceworld.org/cgi/content/full/91/4/511
"First-principles calculations within the local density and
pseudopotential approximations
were performed to investigate the effects of pressure on the energetics and
structural behavior of *charged vacancy* defects in MgO. The simulations
were *performed for a supercell* containing 216 atoms with their positions
being fully optimized.Calculations were performed using the parallel
code *PWscf
*"
As I never did this kind of calculation, I can not give you  more advice :)

____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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