Dear Layla and Mostafa For calculating the energy of the charged defects, when setting the variable tot_charge, a compensating jellium background is automatically inserted to remove divergences (dealing with the Columbic interactions between the defects) In a periodic calculation (mentioned in the document), therefore, is it still necessary to set the assume_isolated (like makov-payne) in the supercell calculations. I am not familiar with the defect calculation, what are the functions for makov-payne corrections. Any comments are appreciated. Regards Evan USC, China
在2016-05-27，Mostafa Youssef <[email protected]> 写道:-----原始邮件----- 发件人: Mostafa Youssef <[email protected]> 发送时间: 2016年5月27日 星期五 收件人: "[email protected]" <[email protected]> 主题: Re: [Pw_forum] Band gap value through charged supercell calculation Correction: I-A= E(N+1)+E(N-1)-2E(N) Mostafa
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