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: [email protected] Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/ COSMICS: making molecular spintonics reality (video)<https://youtu.be/7sadnJKS3X4>. ________________________________ ________________________________ De : imane BEZZAOUI <[email protected]> Envoyé : jeudi 15 décembre 2022 14:38:38 À : BARRETEAU Cyrille; [email protected] 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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