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Re: [abinit-forum] molecular dynamics

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] molecular dynamics
Date: Thu, 21 Dec 2006 22:17:48 +0100
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Hi,
There is no problem with atoms "out" of the cell. Abinit uses periodic
boundary conditions in a way that make this result correct. You just
have to use the same boundary conditions when visualising or
analysing: atoms are out of the box while some of their periodic
images are now in...
PMA

On 12/21/06, Fei Lin <feilin@uiuc.edu> wrote:

Dear All,

I tried to do molecular dynamics with ABINIT by setting "ionmov=6". After
some steps "ntime", I found that some ions move out of the region defined
by "acell". I have thought that these ions be fixed inside the "acell" by
boundary conditions. Is this moving out of "acell" correct? Or could you
refer me to some help files in the ABINIT?

Thanks a lot,
Fei Lin

--
Pierre-Matthieu Anglade

molecular dynamics, Fei Lin, 12/21/2006
- Re: [abinit-forum] molecular dynamics, Anglade Pierre-Matthieu, 12/21/2006