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Re: [abinit-forum] how to calculate the enthalpy barrier at different pressure?

From: Takeshi NISHIMATSU <t_nissie@yahoo.co.jp>
To: forum@abinit.org
Subject: Re: [abinit-forum] how to calculate the enthalpy barrier at different pressure?
Date: Sat, 6 Jun 2009 20:19:15 +0900 (JST)
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Tom,

> I'd like to use abinit to calculate the enthalpy barrier, so I have to relax
> the system at each c/a ratio to obtain the corresponding enthalpy. With
> phase
> transformation involved, which 'optcell' choice should I use? and how to do
> the
> calculation?

strtarget

--
Takeshi
love && peace && free_software
http://loto.sourceforge.net/feram/ Fast MD program for perovskite-type
ferroelectrics

[abinit-forum] how to calculate the enthalpy barrier at different pressure?, tomblister, 06/06/2009
- Re: [abinit-forum] how to calculate the enthalpy barrier at different pressure?, Takeshi NISHIMATSU, 06/06/2009
  - Re: [abinit-forum] how to calculate the enthalpy barrier at different pressure?, Takeshi NISHIMATSU, 06/08/2009
    - Re: Re: [abinit-forum] how to calculate the enthalpy barrier at different pressure?, tomblister, 06/08/2009