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<div>Hi Marcos</div>
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<div>The implementation of the Force Theorem has been described in the following paper:<br>
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<div><a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.205409" target="_blank">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.205409</a></div>
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<div>The procedure is the following:</div>
<div>first perform a scf calculation with scalar relativistic pseudo</div>
<div>then perform nscf calculation with fully relativistic pseudo (option lforcet=.true., nosym=.true') starting from previous scf charge (startingpot='file') with various spin orientations (theta=0,90 for example)</div>
<div>Finally perform a projwfc calculation with lforcet=.true. and the value of the Fermi level from the nscf calculation (same ef_0 for all calculations).<br>
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<div>Then you get a file with the energy decomposed over the various atoms and orbitals of the system..</div>
<div>The anisotropy is obtained by difference between the different spin orientations.<br>
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<div>hope it helps..</div>
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<div>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><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>
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<div id="divRpF200782" style="direction: ltr;"><font size="2" face="Tahoma" color="#000000"><b>De :</b> users [users-bounces@lists.quantum-espresso.org] de la part de Paolo Giannozzi [p.giannozzi@gmail.com]<br>
<b>Envoyé :</b> jeudi 12 juillet 2018 10:04<br>
<b>À :</b> Quantum Espresso users Forum<br>
<b>Objet :</b> Re: [QE-users] Magnetic anisotropy energy in QE 6.3<br>
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<div>here? PP/examples/ForceTheorem_example/<br>
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P.<br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Jul 12, 2018 at 10:01 AM, Marcos Veríssimo Alves
<span dir="ltr"><<a href="mailto:marcos.verissimo.alves@gmail.com" target="_blank" rel="noopener noreferrer">marcos.verissimo.alves@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex; border-left:1px #ccc solid; padding-left:1ex">
<div dir="auto">Hi all,
<div dir="auto"><br>
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<div dir="auto">Browsing QE 6.3's documentation, I saw that MAE can be calculated as a post-processing step to a pw.x scf calculation. What is the exact procedure followed? I.e., in the post-processing calculation is the spin density rotated, and then SOC is
included? Is there any reference that details the procedure used when the MFT is applied in Espresso?</div>
<div dir="auto"><br>
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<div dir="auto">Best regards,</div>
<div dir="auto"><br>
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<div dir="auto">Marcos</div>
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-- <br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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