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Re: [abinit-forum] surface energy

From: ha sa <ha_sadi@yahoo.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] surface energy
Date: Sat, 3 Feb 2007 07:04:50 -0800 (PST)
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Hi,
I actually checked the convergence with respect to 100
surface and used the same values for 111 and 110
surfaces, but may be it is not sufficient for 110, I
shall try increasing no. of atomic layers. Thank you
very much for your help.

--- Anglade Pierre-Matthieu <anglade@gmail.com> wrote:

> Hi,
> it looks like your input are fine. However are you
> sure they are
> converged with respect with respect to numbers of
> atomic layers
> (especially for the relaxed case) and energy cutoff
> ?
> regards
>
> PMA
>
> On 1/22/07, ha sa <ha_sadi@yahoo.com> wrote:
> > Dear abinit users,
> > I calculated the surface energy for the three
> low
> > index surfaces for fcc transition metal ,the usual
> > results is to get the highest surface energy for
> 110
> > surface(most open structure) and the lowest for
> 111
> > surface (most close packed) my results are quite
> > normal except the following
> > unrelaxed S.E. relaxed S.E.
> > 110 3.19 2.95
> > 100 3.06 2.98
> > the unrelaxed surface energy is according to the
> > normal picture of fcc metal,but the relaxed
> surface
> > energy of 110 surface is slightly smaller than
> that of
> > 100 surface.
> > the above results were obtained using GGA, the
> > experimental surface energy for an average Ir
> surface
> > is 3.00 J/m^2. similar behavior is obtained usind
> LDA.
> >
> > I attached my input file for both surfaces.
> > What could be the source of this behavior?
> > thanks in advance.
> >
> > Hanan
> >
> >Hanan
> >
> >
>
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>
> --
> Pierre-Matthieu Anglade
>

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Re: [abinit-forum] surface energy, Anglade Pierre-Matthieu, 02/02/2007
- Re: [abinit-forum] surface energy, ha sa, 02/03/2007
  - Re: [abinit-forum] surface energy, Anglade Pierre-Matthieu, 02/03/2007
    - Re: [abinit-forum] surface energy, ha sa, 02/06/2007