[Pw_forum] magnetic anisotropy energy (MAE)

[Cyrille Barreteau]

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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>