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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