The ABINIT Users Mailing List ( CLOSED )

["Josef W. Zwanziger" <jzwanzig@jzwanzig.org>]

You will probably be better off computing these properties as a function of 
strain, not stress, and then translating the results into pressure terms. If 
you have cubic symmetry this is pretty easy to do, as pressure will give rise 
to isotropic strain (although you may have to relax the ion positions within 
the strained cells, if the ions are not on particularly high symmetry 
positions). 

 Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Department of Chemistry
Dalhousie University
6274 Coburg Road
Halifax, Nova Scotia B3H 4J3 Canada
tel: +1.902.494.1960
fax: +1.902.494.1310
web: http://jwz.chem.dal.ca
jzwanzig@jzwanzig.org,jzwanzig@dal.ca



----- Original Message ----
> From: Suleyman <scabuk@cu.edu.tr>
> To: forum@abinit.org
> Sent: Wednesday, November 5, 2008 10:18:52 AM
> Subject: [abinit-forum] under pressure
> 
> 
> Dear Users,
> 
>   I want to calculated some ferroelectrics or semiconductors to band 
> structure
> and elastic properties under pressure. I look at tutorial (RF1, RF2 and
> Elastic) of Abinit, but I do not get any information about band structure 
> and
> elastic properties under pressure.
> 
>    Can I calculate these properties under pressure using Abinit code?     
> How?
> 
> I will be very glad if you could help me.
> 
> Thank you for your attention.
> 
> Best Regards.
> 
> Suleyman