<div dir="ltr"><div><div>Dear Cyrille,<br></div><div><br></div>Thank you for the information.<br></div><div><br></div>Can you guide me or tell me the steps how to calculate the LDOS using pp.x , I didn't find any tutorial in the quantum espresso guide.<div><br></div><div>thank you.</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le ven. 16 déc. 2022 à 14:20, imane BEZZAOUI <<a href="mailto:imane.bezzaoui@ump.ac.ma">imane.bezzaoui@ump.ac.ma</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Thank you very much. <div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le ven. 16 déc. 2022 à 14:14, BARRETEAU Cyrille <<a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p>I did not read the paper in details but their analysis is mainly based on LDOS (in vacuum above adatom) and not PDOS (projected on atomic orbitals).</p>
<p>LDOS can be obtained with QE via pp.x.</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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</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: <a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a> </font><font face="Times New Roman"><br>
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<div style="font-family:Tahoma;font-size:13px"><font size="2">COSMICS: <a href="https://youtu.be/7sadnJKS3X4" id="m_-5548196405990349946m_-8859895213840282719LPNoLP" target="_blank">
making molecular spintonics reality<b> </b>(video)</a>. <br>
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<div id="m_-5548196405990349946m_-8859895213840282719divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De :</b> imane BEZZAOUI <<a href="mailto:imane.bezzaoui@ump.ac.ma" target="_blank">imane.bezzaoui@ump.ac.ma</a>><br>
<b>Envoyé :</b> vendredi 16 décembre 2022 13:11:26<br>
<b>À :</b> BARRETEAU Cyrille; <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Objet :</b> Re: the magnetic anisotropy energy</font>
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<div>Dear Cyrille,<br>
</div>
<div><br>
</div>
Thank you for the information. I'm gonna try.
<div><br>
<div>I beg to be excused!</div>
<div> I have another question, I would calculate or plot the pics of the resonance, the coupling of d-orbital-adatom with the sp-band surface atoms using quantum espresso ( my study based on the article: PHYSICAL REVIEW B 73, 195421 (2006) ), I already calculate
the PDOS and DOS but didn't get right the pics of the resonance. Most of the authors calculated it using the KKR method based on full-potential, I couldn't find any article using the quantum espresso method for this study, is it because can not calculate
with pseudopotential?</div>
<div><br>
</div>
<div>Thank you. </div>
<br>
<div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:rgb(245,245,245);padding:5px;color:rgb(34,34,34);font-family:arial;font-style:normal;font-weight:bold;font-size:13px;border:1px solid rgb(221,221,221);line-height:1">
<a href="https://drive.google.com/file/d/15DsRV41vQFmDEOtaKDCcb6cXvp-thBOq/view?usp=drive_web" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%" aria-label="lounis2006.pdf" target="_blank"><img style="vertical-align: bottom; border: none;" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="color:rgb(17,85,204);text-decoration:none;vertical-align:bottom">lounis2006.pdf</span></a></div>
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<div dir="ltr" class="gmail_attr">Le jeu. 15 déc. 2022 à 15:48, imane BEZZAOUI <<a href="mailto:imane.bezzaoui@ump.ac.ma" target="_blank">imane.bezzaoui@ump.ac.ma</a>> a écrit :<br>
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<div dir="ltr">
<div>Dear Cyrille,<br>
</div>
<div><br>
</div>
Thank you for the information. I'm gonna try.
<div><br>
<div>I beg to be excused!</div>
<div> I have another question, I would calculate or plot the pics of the resonance, the coupling of d-orbital-adatom with the sp-band surface atoms using quantum espresso ( my study based on the article: PHYSICAL REVIEW B 73, 195421 (2006) ), I already calculate
the PDOS and DOS but didn't get right the pics of the resonance. Most of the authors calculated it using the KKR method based on full-potential, I couldn't find any article using the quantum espresso method for this study, is it because can not calculate
with pseudopotential?</div>
<div><br>
</div>
<div>Thank you. </div>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Le jeu. 15 déc. 2022 à 14:48, BARRETEAU Cyrille <<a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>> a écrit :<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p>Dear Imane</p>
<p><br>
</p>
<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.
<br>
</p>
<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>
<p><br>
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<p>Please sign your posts.</p>
<p><br>
</p>
<p>Cyrille<br>
</p>
<p><br>
</p>
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<div style="font-family:Tahoma;font-size:13px"><b>Cyrille Barreteau</b><br>
<div style="font-family:Tahoma;font-size:13px">
<div style="font-family:Tahoma;font-size:13px">
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</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>
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making molecular spintonics reality<b> </b>(video)</a>. <br>
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<div id="m_-5548196405990349946m_-8859895213840282719m_-4172784633794936492m_-7078146032290882694divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De :</b> imane BEZZAOUI <<a href="mailto:imane.bezzaoui@ump.ac.ma" target="_blank">imane.bezzaoui@ump.ac.ma</a>><br>
<b>Envoyé :</b> jeudi 15 décembre 2022 14:38:38<br>
<b>À :</b> BARRETEAU Cyrille; <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<b>Objet :</b> the magnetic anisotropy energy</font>
<div> </div>
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<div>
<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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