The ABINIT Users Mailing List ( CLOSED )

["Suleyman Cabuk" <scabuk@cu.edu.tr>]

Dear Josef W. Zwanziger,

Thank you for your e-mail and comments.

Yours Sincerly.

Suleyman

-----Original Message-----
From: "Josef W. Zwanziger" <jzwanzig@jzwanzig.org>
To: forum@abinit.org
Date: Wed, 5 Nov 2008 11:24:24 -0800 (PST)
Subject: Re: [abinit-forum] under pressure

> 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
> 
>