Dear Sir, I am working on the system ABO3 . I have calculated formation energy in two ways:
Delta_E= Et[ABO3] - Et[AO] - Et[BO2] ------ (1) Delta_E= Et[ABO3] - Et[A] - Et[B] - 3/2Et[O2] ----- (2) The Delta_E is positive 0.04 Ry from Eq (1) while is negative from Eq 2. Why is the energy difference calculated from Eq (1) positive? Thanks in advance! Regards Chin
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