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<p>Dear Imane</p>
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<p>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.
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<p>nscf k-points is probably the most crucial since it involves SOC.</p>
<p>For a simple surface I would say that a minimum of 70x70 kpoints is necessary.</p>
<p>But you should really plot MAE(nk).</p>
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<p>Cyrille<br>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
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<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
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6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
Website: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0" id="LPNoLP">
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<div style="font-family:Tahoma; font-size:13px"><font size="2">COSMICS: <a href="https://youtu.be/7sadnJKS3X4" id="LPNoLP">
making molecular spintonics reality<b> </b>(video)</a>. <br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De :</b> imane BEZZAOUI <imane.bezzaoui@ump.ac.ma><br>
<b>Envoyé :</b> jeudi 15 décembre 2022 14:38:38<br>
<b>À :</b> BARRETEAU Cyrille; users@lists.quantum-espresso.org<br>
<b>Objet :</b> the magnetic anisotropy energy</font>
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<div dir="ltr"> Dear Cyrille<br>
<div>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<br>
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