The ABINIT Users Mailing List ( CLOSED )

["Wu Rongqin" <g0203654@nus.edu.sg>]

Dear abinit users and developers,
 
I searched on www and found some articles (from abinit code) doing virtual 
crystal approximation (VCA) calculaitons. But I found no hint on abinit web 
that it can do VCA calculations. 
Currently I intend to do some projects in VCA. If anyone knows how to do VCA 
using abinit or other codes, please give me some advices. I would like to 
make my resulting paper a joint one.
 
Thanks
 
Rongqin  

________________________________

From: marcel@rosa.physik-pool.tu-berlin.de 代表 Marcel Mohr
Sent: 2007-4-12 (星期四) 22:30
To: forum@abinit.org
Subject: Re: [abinit-forum] phonon eigenvectors



Dear Francesco

On Thu, 12 Apr 2007, bertazzi@bu.edu wrote:

> Dear Colleagues,
>
> I am using the anaddb code to interpolate phonon dispersions in wurtzite 
> crystals; I need the phonon eigenvectors outside of the first Brillouin 
> zone (1BZ).
> I would like to know if these phonon eigenvectors are interpolated 
> correctly by the anaddb program. It looks like phonon eigenvectors outside 
> of the 1BZ are the same as the eigenvectors computed for reduced wave 
> vectors inside the 1BZ.

Hopefully they are the same. Why should they differ in a potential where
U(k+G)=U(k) ?

Cheers Marcel

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