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in ZnO,how to calculate the formation energy of defects

very simple: just do what you say here:
calculate the energy needed to form a defect...ie first there is no defect, then there is a defect, what is the difference in energy?

When you have this, now you need to think of a way to make sure you have the same amount of ions of each type initially(when there is no defect) and afterward(when you have a defect).

Danny

Please have a look at a paper by Prof. Van de Walle,

J. Appl. Phys. 95, 3851 (2004)

It is a good start.