[QE-users] Dissociation energy of vacancies in solids

[mehrdad zamzamian]

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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