<div dir="ltr">Dear all<br>I performed a SCF calculation for two iron adatoms separate on the Cu(111)<br>surface using the supercell method in QE v6.6.<br><br>It is known that the magnetic moments of the adatoms in the noble metal are<br>very large compared to the magnetic moments in the bulk structure.<br><br>the value I found (0.1522) is lower than the experimental value (3.17 ).<br><br>how can I fix it ( my input file <a href="http://fe.in/" rel="noreferrer" target="_blank">fe.in</a>) ?<br><div class="gmail_chip gmail_drive_chip" style="width:396px;height:18px;max-height:18px;background-color:#f5f5f5;padding:5px;color:#222;font-family:arial;font-style:normal;font-weight:bold;font-size:13px;border:1px solid #ddd;line-height:1"><a href="https://drive.google.com/file/d/1Kvz6Tth5XPVk_x7JP7H2x8_FeLydjLBs/view?usp=drive_web" target="_blank" style="display:inline-block;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;padding:1px 0px;border:none;width:100%" aria-label="fe.in"><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:#15c;text-decoration:none;vertical-align:bottom">fe.in</span></a></div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><b>-----------------------</b></div><b>Imane BEZZAOUI PhD Student</b><div><b>-----------------------</b></div><div><b>Laboratory of Industrial Engineering and Seismic Engineering.</b></div><div><b>National School of Applied Science. </b></div><div><b>University Mohammed First Oujda, Morocco.</b></div><div><b>-----------------------</b></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le ven. 3 nov. 2023 à 12:00, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</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">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. the magnetic moment of iron adatom (imane BEZZAOUI)<br>
2. Fully relativistic pseudopotential for Er element<br>
(Alireza Shabani)<br>
<br>
<br>
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<br>
Message: 1<br>
Date: Thu, 2 Nov 2023 14:56:54 +0100<br>
From: imane BEZZAOUI <<a href="mailto:imane.bezzaoui@ump.ac.ma" target="_blank">imane.bezzaoui@ump.ac.ma</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] the magnetic moment of iron adatom<br>
Message-ID:<br>
<CAP32B6b5adNVYM63pdqLh4N92rHP4=2zoSKr6nBOS=<a href="mailto:RdieJwDA@mail.gmail.com" target="_blank">RdieJwDA@mail.gmail.com</a>><br>
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<br>
Dear all<br>
I performed a SCF calculation for two iron adatoms separate on the Cu(111)<br>
surface using the supercell method in QE v6.6.<br>
<br>
It is known that the magnetic moments of the adatoms in the noble metal are<br>
very large compared to the magnetic moments in the bulk structure.<br>
<br>
the value I found (0.1522) is lower than the experimental value (3.17 ).<br>
<br>
how can I fix it ( my input file <a href="http://fe.in" rel="noreferrer" target="_blank">fe.in</a>) ?<br>
<br>
<a href="http://fe.in" rel="noreferrer" target="_blank">fe.in</a><br>
<<a href="https://drive.google.com/file/d/1KhXXa-yr3pV9drZGA4MT0gzAUsZHA07t/view?usp=drive_web" rel="noreferrer" target="_blank">https://drive.google.com/file/d/1KhXXa-yr3pV9drZGA4MT0gzAUsZHA07t/view?usp=drive_web</a>><br>
Thank You<br>
<br>
Best Regards<br>
<br>
*-----------------------*<br>
*Imane BEZZAOUI PhD Student*<br>
*-----------------------*<br>
*Laboratory of Industrial Engineering and Seismic Engineering.*<br>
*National School of Applied Science. *<br>
*University Mohammed First Oujda, Morocco.*<br>
*-----------------------*<br>
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Message: 2<br>
Date: Thu, 2 Nov 2023 15:19:34 +0000<br>
From: Alireza Shabani <<a href="mailto:alsha@dtu.dk" target="_blank">alsha@dtu.dk</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Fully relativistic pseudopotential for Er element<br>
Message-ID:<br>
<<a href="mailto:PR3P192MB05380CB92765A33FFB470A73C9A6A@PR3P192MB0538.EURP192.PROD.OUTLOOK.COM" target="_blank">PR3P192MB05380CB92765A33FFB470A73C9A6A@PR3P192MB0538.EURP192.PROD.OUTLOOK.COM</a>><br>
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Dear QE users,<br>
I hope this message finds you well. I am looking for a pseudopotential for the rare earth element Erbium, which includes a fully relativistic correction, to be able to do spin-orbit coupling calculations for Er-4f orbital using the Quantum Espresso package. Actually, pure DFT and even HSE methods don't remove the degeneracy of Er-4f orbitals. I would appreciate any suggestions/help.<br>
Thank you.<br>
Kind regards,<br>
Alireza Shabani<br>
Postdoc researcher,<br>
Denmark Technical University<br>
Copenhagen, Denmark<br>
<br>
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