[QE-users] the magnetic anisotropy energy

[BARRETEAU Cyrille]

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


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Cyrille Barreteau
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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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