[QE-users] the magnetic anisotropy energy

[imane BEZZAOUI]

Dear Cyrille,

Thank you for the information. I'm gonna try.

I beg to be excused!
 I have another question, I would calculate or plot the pics of the
resonance, the coupling of d-orbital-adatom with the sp-band surface atoms
using quantum espresso ( my study based on the article: PHYSICAL REVIEW B
73, 195421 (2006) ), I already calculate the PDOS and DOS but didn't get
right the pics of the resonance. Most of the authors calculated it using
the KKR method based on full-potential, I couldn't find any article using
the quantum espresso method for this study,  is it because can not
calculate with pseudopotential?

Thank you.


Le jeu. 15 déc. 2022 à 14:48, BARRETEAU Cyrille <cyrille.barreteau at cea.fr>
a écrit :

> Dear Imane
>
>
> Each system is a bit specific and you should test the variation of MAE
> with respect to the number of  (scf and nscf) k-points.
>
> nscf k-points is probably the most crucial since it involves SOC.
>
> For a simple surface I would say that a minimum of 70x70 kpoints is
> necessary.
>
> But you should really plot MAE(nk).
>
>
> Please sign your posts.
>
>
> Cyrille
>
>
> ------------------------------
> *Cyrille Barreteau*
> CEA Saclay, IRAMIS, SPEC Bat. 771
> 91191 Gif sur Yvette Cedex, FRANCE
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> +33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
> email:     cyrille.barreteau at cea.fr
> Website:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
> COSMICS: making molecular spintonics reality (video)
> <https://youtu.be/7sadnJKS3X4>.
> ------------------------------
>
> ------------------------------
> *De :* imane BEZZAOUI <imane.bezzaoui at ump.ac.ma>
> *Envoyé :* jeudi 15 décembre 2022 14:38:38
> *À :* BARRETEAU Cyrille; users at lists.quantum-espresso.org
> *Objet :* the magnetic anisotropy energy
>
>  Dear Cyrille
> I would calculate the magnetic anisotropy energy (MAE)  as a function of
> the number of atomic layers N using the force theorem in quantum espresso
> for Fe/Au(111). I already, know the steps of how to calculate it, but how
> do I get the right magnetic anisotropy energy  .there are convergence tests
> for K-points in scf and nscf ? and how I chose the K-points in scf
> calculation
>
>
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