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Fwd: [abinit-forum] How can I get a vacancy in the model for abinit to perform computation?

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Fwd: [abinit-forum] How can I get a vacancy in the model for abinit to perform computation?
Date: Fri, 20 Apr 2007 09:43:33 +0200
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Hi,

There is a good reasons for not having such tutorials :
Most tutorials are made of small cases which present especialy
interesting computational problems. Computing sytems with vacancy is
not very difficult and not really tricky. Moreover if you want to
reduce vacancies interactions you'll need very large supercells ; so
the computations will be quite long making this kind of calculation
unsuitable for a tutorial.
Now that you have mastered the tutorials of Abinit you can just try to
create your own supercell with vacancy/vacancies. I'm sure that you
have all the required informations and acquired the necessary skills.

regards

PMA

On 4/20/07, Hongyi Zhao <hongyi.zhao@gmail.com> wrote:

Hi all,

I've look through the abinit's tutorial, and cann't find the sample file
including a vacancy, say, oxygen's vanancy for me to research defects
like this case. Would anyone give me some hints on this?

Thanks in advance.
---
Hongyi Zhao
GnuPG DSA: 0xD108493B

--
Pierre-Matthieu Anglade

How can I get a vacancy in the model for abinit to perform computation?, Hongyi Zhao, 04/20/2007
- Fwd: [abinit-forum] How can I get a vacancy in the model for abinit to perform computation?, Anglade Pierre-Matthieu, 04/20/2007