Dear QE users,
I want to caluculate the electronic band structure of oxides with charged
vacancies. So can you tell me how to assign charges to vacancies in QE?
Moreover, under the cyclic boundary conditions, the charged vancies will
introduce the so called "image" Coulomb interaction between adjacent
supercells? Does anybody how to remedy this fake potential in the total energy?
Best wishes,
Zhen
--
Song Zhen
Department of Materials Physics and Chemistry
University of Science and Technology Beijing
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