[Pw_forum] magnetic anisotropy energy (MAE)

[akara at ksu.edu]

THANK you Cyrille. I ll have a look at your paper.

Kader

Quoting Cyrille Barreteau <cyrille.barreteau at cea.fr>:

> Yes you can calculate the MAE of a given system.
> You first need a relativistic pseudo-potential
> (including spin-orbit coupling)
> You will have to set
>     lspinorb=.true.,
>     noncolin=.true.,
> Then you just need to define the theta and phi.
>     angle1(1) =  theta
>     angle2(1) =  phi
>
> If theta and phi define a high symmetry direction the
> system will stay in the initial theta and phi.
> You can therefore easily get the MAE of a surface
> by taking theta and phi in or out of the plane.
>
> If ever you need the whole E(theta,phi) curve you
> will need to use a penalization...
>
> Just a comment: MAE are usually very small numbers (below meV)
> and you need an excellent convergence with respect to k-points
> cut-off etc...
>
>
> good luck
>    Cyrille
>
> ps You can have a look at my paper:
> Magnetism of iron: from the bulk to the monatomic wire  Gabriel
> Autès,
> Cyrille Barreteau, Daniel Spanjaard and Marie-Catherine Desjonquères
>  J.
> Phys.: Condens. Matter 18 (2006) 6785-6813.
>
>
> Le Mer 23 août 2006 18:50, akara at ksu.edu a écrit :
> >
> >
> > Dear all,
> >
> > I would like to know if espresso has the capability to calculate
> > the MAE of a given system (surfaces preferably) and if the answer
> > is yes, can I have some details on how to do that?
> >
> > Thank you very much.
> >
> > A. Kara
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