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[abinit-forum] constant pressure MD

From: Ganesh Panchapakesan <gpanchap@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] constant pressure MD
Date: Mon, 15 Jun 2009 21:42:52 -0400
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Hi All,

Does anyone have any experience with the constant pressure MD (ionmov=13 using the Martyna et.al. Mol. Phys. 1996, p1117 algorithm) or know of any paper that uses that part of the code? If so, I would like to know the parameters (dtion, nnos, qmass, vmass and bmass) they chose for their system and the system they studied. I am aware of the sample input file for Al, but it seems to be having periodic oscillations in pressure, and with restart shows strong discontinuities in pressure and energy.

Thanks,
PG

[abinit-forum] constant pressure MD, Ganesh Panchapakesan, 06/16/2009
- Re: [abinit-forum] constant pressure MD, Anglade Pierre-Matthieu, 06/16/2009
  - Re: [abinit-forum] constant pressure MD, P. Ganesh, 06/16/2009