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QuantumATK => General Questions and Answers => Topic started by: cfdee001 on November 4, 2020, 02:33

Title: Problem in the result for calculation of ZnO vacancy formation energy.
Post by: cfdee001 on November 4, 2020, 02:33

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

E_f[V₀] = E_tot[V₀] − Etot[ZnO_perfect] −(−1)μ_O

= -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