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RE: [abinit-forum] LDA and GGA

From: "Zhang, Waigen" <wg.zhang@okstate.edu>
To: <forum@abinit.org>
Subject: RE: [abinit-forum] LDA and GGA
Date: Mon, 16 Apr 2007 14:39:44 -0500

The energies are actually negative.Sorry about this.

Zhang,Waigen

-----Original Message-----
From: Anglade Pierre-Matthieu [mailto:anglade@gmail.com]
Sent: Mon 4/16/2007 2:29 PM
To: forum@abinit.org
Subject: Re: [abinit-forum] LDA and GGA

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

<<winmail.dat>>

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