The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

To apply pressure use the strtarget variable in the form strtarget a a
a 0 0 0 (see the documentation, and note the units are atomic and the
stress is internal, so opposite sign of external). Final unit cell
volume is output as ucvol.

On Wednesday, October 21, 2009, Abedalhasan Breidi <a.breidi@hotmail.com> 
wrote:
>
>
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> Dear abinit users
> what is the form of the block needed to apply hydrostatic pressure on a  
> system, and where to look (in the *.out file) to find the new  volume  due 
> to this applied pressure.  Any  *.in example is welcomed.
>  I appreciate any help.
>
> thanks in advance
> --------------------------------------------------------------------------------------------------
>  Abedalhasan BREIDI
>  PhD student in Condensed Matter
>  Université de Metz - Institut de Physique
>  LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES
>  Adresse:1 Boulevard Arago- BP 87811
>  57078 METZ CEDEX 3 - FRANCE
>  http://www.univ-metz.fr/recherche/labos/lpmd/
>  Abedalhasan.breidi@univ-metz.fr
> ----------------------------------------------------------------------------------------------------
>
>
>                                       
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-- 
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca