The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear Waigen Zhang,

Would you mind if we would ask you to attach your input files
(LDA v.s. GGA) in your e-mail  ? Kindly notice our Netiquette:
http://www.abinit.org/community/?text=netiquette

Regards,
Masayoshi

On 2007/04/17, at 4:39, Zhang, Waigen wrote:

> 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>