[Pw_forum] charged vancies and image coulomb interaction

azurebayer azurebayer at 163.com
Tue Jul 11 06:07:23 CEST 2017

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,


Song Zhen

Department of Materials Physics and Chemistry

University of Science and Technology Beijing
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