[Pw_forum] Band gap value through charged supercell calculation

[毛飞]

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 <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

Correction:

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


Mostafa




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