<div dir="auto">Hello Cyrille and Paolo,<div dir="auto"><br></div><div dir="auto">Thanks for the quick response. I was interested really about the inner workings, which should be described in the paper that Cyrille mentioned. I will take a look at it. The actual execution of the calculation should be quite straightforward, from what I saw yesterday in the examples folder.</div><div dir="auto"><br></div><div dir="auto">Once again, thanks to both of you for the response. If I run into any problems I'll ask, but hopefully all will be fine.</div><div dir="auto"><br></div><div dir="auto">Best,</div><div dir="auto"><br></div><div dir="auto">Marcos</div></div><br><div class="gmail_quote"><div dir="ltr">Em qui, 12 de jul de 2018 10:37, BARRETEAU Cyrille <<a href="mailto:cyrille.barreteau@cea.fr">cyrille.barreteau@cea.fr</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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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" rel="noreferrer">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">,
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</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
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6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: <a href="mailto:cyrille.barreteau@cea.fr" target="_blank" rel="noreferrer">cyrille.barreteau@cea.fr</a> </font><font face="Times New Roman"><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" target="_blank" rel="noreferrer">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a></font><font size="2"><br>
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<div id="m_4074477882405904173divRpF200782" style="direction:ltr"><font size="2" face="Tahoma" color="#000000"><b>De :</b> users [<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users-bounces@lists.quantum-espresso.org</a>] de la part de Paolo Giannozzi [<a href="mailto:p.giannozzi@gmail.com" target="_blank" rel="noreferrer">p.giannozzi@gmail.com</a>]<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" rel="noopener noreferrer noreferrer" target="_blank">marcos.verissimo.alves@gmail.com</a>></span> wrote:<br>
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<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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