With regard to QE users what is the best way to calculate the dissociation energy of vacancies in metals using QE? Is it correct to calculate like this: E(dis)=E(metals with 3 vacancies in a cluster)- E( metals with 2 vacancies in a cluster)-E(one isolated vacancy) or this is a correct formulation: E(dis)=E(metals with 3 vacancies in a cluster)- E( metals with 2 vacancies in a cluster and one vacancy in one unit cell farther than them). I know that my question is not a QE problem but i appreciate if it will be answered. S.M.Zamzamian Sharif University of Technology Tehran Iran
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