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[Mozhgan Amini <mozhganamini@yahoo.com>]

Hello,

thanks for your kind helps,

 

about nband=22, I should say that I have done my program with it, too. but in that case the sign of my acoustic modes were negative and the other modes were the same as for nband=20.

and about an optimization, I have done it for acell and ecut. I have used an experimental data for acell to optimize it.

 

Regards,

mozhgan

--- On Tue, 12/9/08, NISHIMATSU Takeshi <t_nissie@yahoo.co.jp> wrote:

From: NISHIMATSU Takeshi <t_nissie@yahoo.co.jp>
Subject: Re: [abinit-forum] soft mode phonons
To: forum@abinit.org
Date: Tuesday, December 9, 2008, 9:59 AM

Mozhgan,

My software package feram (http://loto.sf.net/feram/) has an
example of PbTiO3 calculation using ABINIT in the directory of
feram-0.07.02/src/10example-PbTiO3-DDB2short/ .

You can download the latest package from
http://sourceforge.net/project/showfiles.php?group_id=204591&package_id=245013

Or you can directly see the input and output files at
https://loto.svn.sourceforge.net/svnroot/loto/feram/trunk/src/10example-PbTiO3-DDB2short/

--- mozhganamini@yahoo.com wrote:
> I have done RF1 lesson for one of the ABO3 compounds for getting it's
phonon
> frequencies and I have gotten some real frequencies. But, I know that this
> compound has soft mode in TO1.
> Can Abinit code calculates these soft modes or I did some wrong thing in
my
> calculations?

Good luck,
-- 
 Takeshi Nishimatsu
 love && peace && free_software
 http://loto.sourceforge.net/feram/   Fast MD program for perovskite-type
ferroelectrics