[Wien] Antiferro calculation !!

[reza osaty]

Dear Gerhard & Thomas,
       and wien2k users
Thanks again for your reply,
 I know that Mtot/atom for Gd on 0K  is decreased . For this
phenomena justify, I assume that valence electron accede to magnetic ions
with  converse spin but with this deem! I couldn't take a right  answer !!
 and Can I calculated canted spin with wien2k ?

Regard,
 osaty


On 12/9/05, thomas.mazet <Thomas.Mazet at lcsm.uhp-nancy.fr> wrote:
>
>
> Dear Reza Osaty,
>
> In the paper below, the authors are dealing with Gd13 clusters and NOT
> with Gd metal. Furthermore, although I did not yet fully read this paper,
> it seems that the ground state of Gd13 clusters is some kind of canted
> ferromagnet due to competing F and AF RKKY interactions.
>
> Reagrds,
>
> Thomas Mazet
>
>
>
>
> > Dear  thomas.mazet
>
> Thank for your reply but you can see this paper :
> *D. P. Pappas, A. P. Popov,* A. N. Anisimov,* B. V. Reddy, and S. N.
> Khanna  *in PHY S I CAL REV I EW LETTERS  VOLUME 76, NUMBER 23
>
> Regard ,
>
>
>
>
>
> On 12/8/05, thomas.mazet <Thomas.Mazet at lcsm.uhp-nancy.fr> wrote:
> >
> >
> >
> > Who claims that the ground state of Gd is antiferromagnetic ?
> >
> > Thomas
> >
> >
> > > Dear wien2k users ;
> >
> > I want to run antiferro calculation on Gd .Because someone reported the
> > ground state of Gd is antiferro. After Running antiferro calculation i
> > attain this results :
> >
> > *EnE: -45111*
> > * Mtot/atom : 0.735*
> >
> > But after S.P calculation i found :
> >
> > *EnE: -40956*
> > * Mtot /atom : 7.5*
> >
> > The case.inst is in attachment . I think for Gd we can't change the
> > orientation of 4f-electron because it need to high energy so i flip only
> > valence electron but yet  Mtot/atom  is very smaller than experimental
> > result !!!
> >
> > Am I right ? Please guide me !
> >
> > Regard ,
> >
> >
> >
>
>
> --
> Thomas MAZET
> Laboratoire de Chimie du Solide Minéral (UMR 7555)
> Université Henri Poincaré-Nancy I
> BP 239 54506 Vandoeuvre les Nancy Cedex
> FRANCE
> Tel.: +33-(0)3-83-68-46-77
> Fax : +33-(0)3-83-68-46-11
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20051210/af94fb3e/attachment.html