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question on how to set the defect point input

From: lbo@ustc.edu
To: forum@abinit.org
Subject: question on how to set the defect point input
Date: Tue, 17 Jan 2006 14:25:27 +0100

Dear All,

I am trying to study the properties of defect such as oxygen vacancy.
But I am not clear how to set xred for a oxygen vacancy, just simply remove
the oxygen? and how to deal with the charged vacancy (such as 1+,2+,1-,2-)?
Can I put an electron at the vacancy site ? if so , how to do that?

Thanks in advance!

Bo Liu

question on how to set the defect point input, lbo, 01/17/2006
- Re: [abinit-forum] question on how to set the defect point input, Masayoshi Mikami, 01/18/2006