forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] LDA and GGA

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] LDA and GGA
Date: Mon, 16 Apr 2007 21:29:00 +0200
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references; b=q6WitJau0ZBuL98JkoWtm72q0nHeln2H/67CO/2NYrAGgU+OKQwpcWshGtk2kBpInJY3NSTD3Qnjl43BoNZleqRtwz++Eg3SGDsV9G5suctxTBdhhmeZilTjmnIftice+0+hrHvyz0EINjjehv1eOCZpMIMqCbjKQdqnPOwAXwI=

Hi,
I don't think this make any sense.
Yet those are both Highly positive energy. Your structure is likely
very unstable.
regards
PMA

On 4/16/07, Zhang, Waigen <wg.zhang@okstate.edu> wrote:

Dear Abiniter,
My calculation with LDA and GGA end up with big difference in Total Energy.
In LDA,Etotal=174 har,while in GGA it's 166 har. Dose that make any sense?
By the way,all the other variables(such as ecut,ngkpt...) are the same in
LDA
and GGA calculation.

Best,
Zhang,Waigen

--
Pierre-Matthieu Anglade

LDA and GGA, Zhang, Waigen, 04/16/2007
- Re: [abinit-forum] LDA and GGA, Anglade Pierre-Matthieu, 04/16/2007
  - RE: [abinit-forum] LDA and GGA, Zhang, Waigen, 04/16/2007
    - Message not available
      - Re: [abinit-forum] LDA and GGA, Masayoshi Mikami, 04/17/2007
        
        RE: [abinit-forum] LDA and GGA, Zhang, Waigen, 04/17/2007
        
        Message not available
        
        Re: [abinit-forum] LDA and GGA, Masayoshi Mikami, 04/17/2007