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<p>Dear Yang Zhou,</p>
<p><br>
</p>
<p>Using Hubbard_alpha with supercells is computationally expensive and requires some additional postprocessing calculations. This linear-response approach has been recently reformulated using density functional perturbation theory (both methods give the same
value of U): Phys. Rev. B 98, 085127 (2018); <span class="arxivid"><a href="https://arxiv.org/abs/1805.01805">arXiv:1805.01805</a></span>.</p>
<p>The corresponding code is <span style="color: rgb(255, 0, 0);">HP</span> (<span style="color: rgb(255, 0, 0);">H</span>ubbard
<span style="color: rgb(255, 0, 0);">P</span>arameters), and it is available in Quantum ESPRESSO 6.4.1.</p>
<p>Here is the tutorial on how to compute Hubbard U using the HP code (hp.x) - Day2_DFT+U.tar: <a href="https://agenda.ethernet.edu.et/event/33/" class="OWAAutoLink" id="LPlnk475719" previewremoved="true">https://agenda.ethernet.edu.et/event/33/</a></p>
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<p>HTH</p>
<p><br>
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<p>Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Leo Yang <121076797@qq.com><br>
<b>Sent:</b> Tuesday, October 22, 2019 12:32:10 PM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] LDA+U U value calculation</font>
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<div>Dear QE users,</div>
<div> </div>
<div>I am using QE-6.4.1. I need to apply LDA+U to the eigenvalue calculation of the transition metal oxide(Mo8O26). There is parameter Hubbard_alpha used for calculate the U value. But I don't know the detailed procedures to obtain U value. It will be very
appreciated if someone can give me any clue. Thank you.</div>
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<div>Best wishes</div>
<div>Yang Zhou</div>
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