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molecular dynamics

From: Fei Lin <feilin@uiuc.edu>
To: forum@abinit.org
Subject: molecular dynamics
Date: Thu, 21 Dec 2006 12:48:32 -0600 (CST)

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

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