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Re: [abinit-forum] Minimum Energy Path and Nudge Elastic Band Method

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org, "Damien Caliste" <caliste@pcpm.ucl.ac.be>
Subject: Re: [abinit-forum] Minimum Energy Path and Nudge Elastic Band Method
Date: Tue, 12 Sep 2006 13:58:28 +0200
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Actually Damien Caliste has developed, quite recently, some bindings
that can be used to run "many" abinit calculations from C or python.
This was done in order to allow the use of NEB algorithms implemanted
in C or Python. I think that this maysuit your needs and that he will
be glade to tell you a little bit more about this when he will be
back.

regards

PMA

On 9/12/06, Stephan Kremers <kremers@physik.rwth-aachen.de> wrote:

Dear Sir or Madam,

currently we are investigating alloys and their different phases. In
this context we want to learn more about Engery barriers and Minimum
Energy Pathes (MEP) between diffent stable configurations. The question is:

In the current or in future versions of abinit, is there any
possibillity to use methods like the Climbing Image Nudge Elastic Band
Method (NEB) ?

Regards
Stephan Kremers

--
Pierre-Matthieu Anglade

Minimum Energy Path and Nudge Elastic Band Method, Stephan Kremers, 09/12/2006
- Re: [abinit-forum] Minimum Energy Path and Nudge Elastic Band Method, Anglade Pierre-Matthieu, 09/12/2006