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.


See image01 and Image02