Author Topic: Problem in the result for calculation of ZnO vacancy formation energy.  (Read 51 times)

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Offline cfdee001

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Dear all,

I have problem in the result for calculation of the foramtion energy on the ZnO with single Oxygen atom vacancy.
According to the formula

Ef[V0] = Etot[V0] − Etot[ZnOperfect] −(−1)μO

= -331083.4260 – (-331535.5802)- (-330178.9456/2)= -164637.3186

Those values seemed like to big. Anyone can please tell me what is the problem?
Please see attachment for all my py and log files.

TQ

See image01 and Image02