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
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
