Dear Users, I computed the vacancy formation energy, E_vac_f, of a crystal as follows:
E_vac_f = E(crystal with one vacant site) - ((n-1)/n)*E(pristine crystal). In computing E(crystal with one vacant site), I kept a floating/ghost orbital at the vacant site during the geometry relaxation to account for BSSE (i.e., the net number of basis functions in the defected and pristine crystals are the same). I would like to know from the experts if the procedure is correct. Thank you. Francisco
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