[Pw_forum] Band gap value through charged supercell calculation

毛飞 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.
USC, China

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


I-A= E(N+1)+E(N-1)-2E(N)


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160527/033f1a20/attachment.html>

More information about the users mailing list