forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] ecut for the RF calculation of BaTiO3

From: Takeshi NISHIMATSU <t_nissie@yahoo.co.jp>
To: forum@abinit.org
Subject: Re: [abinit-forum] ecut for the RF calculation of BaTiO3
Date: Sun, 8 Mar 2009 06:06:47 +0900 (JST)
Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=yj20050223; d=yahoo.co.jp; h=Message-ID:Received:Date:From:Subject:To:In-Reply-To:MIME-Version:Content-Type; b=OMhDCiy/EDUO82KMkn68Vzef4bNV/kKdb0/2XD1xo15+FFCRoThwy031c9ZRVF99wU+9vyUkbcTN1nms2kpeZhXAj8Yk+vdnC3h7z25M50DXpqXRbf8P2ZvOdmC1K2wK ;

Dear Prof. Bousquet and all,

> It seems that you didn't apply any acoustic sum rule.
> Can you redo your calculations of phonons by including the acoustic sum
> rule and let see the results?
> Since from each different ecut you don't have exactly the same violation
> of the acoustic sum rule (ideally the acoustic modes should have a
> frequency of 0 cm-1), your frequencies and eigenvectors will be affected
> differently on each ecut.
> http://www.ulg.ac.be/phythema

Thank you for your advice.
I guess I can report the results of rfasr=1 and
rfasr=2 calculations around Wednesday.
--
Takeshi Nishimatsu
love && peace && free_software
http://loto.sourceforge.net/feram/
Fast MD program for perovskite-type ferroelectrics

[abinit-forum] ecut for the RF calculation of BaTiO3, Takeshi NISHIMATSU, 03/04/2009
- Re: [abinit-forum] ecut for the RF calculation of BaTiO3, Xavier Gonze, 03/04/2009
  - Re: [abinit-forum] ecut for the RF calculation of BaTiO3, Takeshi NISHIMATSU, 03/05/2009
    - Re: [abinit-forum] ecut for the RF calculation of BaTiO3, Eric Bousquet, 03/05/2009
      - Re: [abinit-forum] ecut for the RF calculation of BaTiO3, Takeshi NISHIMATSU, 03/07/2009
      - Re: [abinit-forum] ecut for the RF calculation of BaTiO3, Takeshi NISHIMATSU, 03/10/2009
  - [abinit-forum] nband value and occopt, Souraya Goumri-Said, 03/05/2009