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<p>Dear Bessimou milouda <br>
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<p>There are different ways to get the J.</p>
<p>A "brute force" technique consists in generating (via super-cell) different magnetic configurations and map the different energies on an Heisenberg-like Hamiltonian.
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<p>It can be cumbersome if your system is complicated or if you need the Jij for many neighbours.</p>
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<p>Another approach is based on the force theorem and perturbation theory initially proposed by Lichtenstein.</p>
<p>Recently a python code has been developed that can be interfaced with several codes (QE, Vasp, siesta, openmx .). You can have a look at:<br>
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<p><a href="https://tb2j.readthedocs.io/en/latest/" class="OWAAutoLink" id="LPlnk948389" previewremoved="true">https://tb2j.readthedocs.io/en/latest/</a><br>
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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
</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 38 56 /</font></font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33
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">
http://iramis.cea.fr/Pisp/cyrille.barreteau/</a></font><font size="2"><br>
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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> users <users-bounces@lists.quantum-espresso.org> de la part de milouda bessimou <bessimou_milouda@hotmail.fr><br>
<b>Envoyé :</b> lundi 4 avril 2022 22:20:51<br>
<b>À :</b> users@lists.quantum-espresso.org<br>
<b>Objet :</b> [QE-users] Heisenberg exchange</font>
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<blockquote type="cite" style="margin:0px 10px !important;font-family:Calibri, Helvetica, sans-serif;color:rgb(32, 31, 30);font-size:15px;background-color:rgb(255, 255, 255);line-height:1.5">
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<div dir="auto">Hi,</div>
<div dir="auto">I want to calculate the Heisenberg exchange constants, the exchange which concerns the spin part of the magnetic moment (not the orbital contribution).know you how to calculation ?</div>
Kind regards.</blockquote>
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Bessimou milouda </div>
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PhD student at university Fes, Maroc </div>
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