forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] question about calculating phonon

From: Xie Yu <lazycle@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] question about calculating phonon
Date: Mon, 30 Nov 2009 18:21:50 -0500
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=mime-version:in-reply-to:references:date:message-id:subject:from:to :content-type; b=PJkMRdiS2V17vfU4Yv5VUheRwqYmDBhb/ttq4edmF9892IyFeaLLkS2j5WIz0tlFM0 tzmEObUpkpHKtx7ACx+lZWvGFzSQl4QANxHkKOmUatg6/NxNydndD836sJ3Ui+fKCVzv QPXU+oNgR6+fHy9DiSHE1L9T1cD5fQCa7HPcc=

Dear Hangyu,

I think you need to calculate with the unit cell with 2 atoms to get the phonon dispersion which you want.

Best,

Yu

On Mon, Nov 30, 2009 at 4:19 AM, H.Y Liu <ouuing@gmail.com> wrote:

I want to calculate phonon spectrum. I use primitive cell to perform
it. but I hope to get phonon bandstructure with unit cell.
my primitive cell have 1 atom and my unit cell have 2 atoms. I want to
get phonon bandstructure with 2 atoms.

can somebody tell me how to do it?

thank you!

best regards!

--
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
Hanyu Liu(刘寒雨),
MS.
State key Laboratory of Superhard Materials, Jilin University, China
Email: liuhanyu08@mails.jlu.edu.cn ouuing@gmail.com

Re: [abinit-forum] question about calculating phonon, Xie Yu, 12/01/2009
- Re: [abinit-forum] question about calculating phonon, H.Y Liu, 12/01/2009
  - Re: [abinit-forum] question about calculating phonon, Anglade Pierre-Matthieu, 12/01/2009