[Pw_forum] Band gap value through charged supercell calculation
200921220018 at mail.bnu.edu.cn
Fri May 27 15:06:21 CEST 2016
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.
在2016-05-27，Mostafa Youssef <myoussef at mit.edu> 写道:-----原始邮件-----
发件人: Mostafa Youssef <myoussef at mit.edu>
发送时间: 2016年5月27日 星期五
收件人: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
主题: Re: [Pw_forum] Band gap value through charged supercell calculation
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