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Re: [abinit-forum] constant pressure MD

From: Anglade Pierre-Matthieu <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] constant pressure MD
Date: Tue, 16 Jun 2009 07:04:30 +0200
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Hi,

I fear I can't help with the first part of your question. Yet I must
underline that it is natural that the pressure has periodic
oscillation, and that on restart you get discontinuities. This is
because, your system is coupled with an "arbitrary" barostat to keep
pressure ALMOST constant. To reduce the oscillation, you have to guess
optimal values for dtion, nnos, qmass, vmass that fit your system.

regards

PMA

On Tue, Jun 16, 2009 at 3:42 AM, Ganesh Panchapakesan<gpanchap@gmail.com>
wrote:
> 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
>
>
>
>

--
Pierre-Matthieu Anglade

[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