Hello all, I am calculating vacancy formation energy of barium flouride. I am using a super cell of 96 atoms. When I create barium vacancy and do a relax calculation, the vacancy energy is positive in sign. When i do the same for flouride ion, the vacancy energy turns to be negative. This energy is calculated by the formula E = E(vacancy) + E(single atom) - E(pure crystal). Both energies I hope should be positive. Thanks, -- Phillip W. Otieno Nyawere, Kabarak University, P.O. Box Private Bag - 20157, KABARAK Nakuru Kenya Tel +254728342054, pnyawere at gmail.com, potieno at kabarak.ac.ke
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