[Pw_forum] point charge

[ali kazempour]

Hi
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?
If it can, how we can put the charge on the right position of the vacancy(which constraint should we introduced)?
another question, Could anyone introduced me some reference about screening effect around the point defect?
thanks a lot

Ali Kazempour

Physics department, Isfahan University of Technology

84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733

Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375


      
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