[Pw_forum] Did anyone try fcc-iron calculation.

[Eyvaz Isaev]

Hi,

I did. 
It can be done quite easily, just take a bct unit cell (c/a=\sqrt(2)) with two Fe atoms and consider them as two different atoms with antiparallel magnetization.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Mon, 9/1/08, wangqiang <thefarsky at hotmail.com> wrote:

> From: wangqiang <thefarsky at hotmail.com>
> Subject: [Pw_forum] Did anyone try fcc-iron calculation.
> To: pw_forum at pwscf.org
> Date: Monday, September 1, 2008, 3:30 PM
> Dear everyone:
>    how can i get a antiferromagnetic structure of fcc-Fe
> through the pwscf calculation??
> Lee
>  chungnam university.
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