<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">Thanks for your help.</div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";">I have tried the method you mentioned, but there are still issues. I also <span style="white-space: pre;">comment out other lines in the phq_readin.f90(lines 767-768 in v7.4).</span></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="white-space: pre;"> !IF (elph) CALL errore("phq_readin", &
! " Electron-phonon with Hubbard U is not supported",1)</span></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="white-space: pre;">Then the program seems to be running correctly.I want to know if what I did was correct.</span></div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><span style="white-space: pre;">Thanks again.</span></div></div><div style="position: relative;"><div><br></div><div><br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>From:</b> "Timrov Iurii" <iurii.timrov@psi.ch>;</div><div><b>Date:</b> Mon, Apr 28, 2025 06:09 PM</div><div><b>To:</b> "users"<users@lists.quantum-espresso.org>;" "<308481662@qq.com>;<wbr></div><div></div><div><b>Subject:</b> Re: [QE-users] [SPAM] Electron-phonon coulpiong with Hubbard U</div></div><div><br></div>
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<div class="elementToProof">In the latest version of QE, Can I calculate Electron-phonon coulpiong with Hubbard U?</div>
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Yes, you can try that with the native e-ph+U code implemented in QE. But you need to comment out the lines in the phq_readin.f90 routine that disable this feature (lines 778-779 in v7.4). This implementation has not been tested extensively, that's why it is
still disabled by default. </div>
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e-ph+U can be also computed using the PERTURBO code: <a href="https://perturbo-code.github.io/" id="LPlnk761273">
https://perturbo-code.github.io/</a></div>
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Here are a couple of representative papers: </div>
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<a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.127.126404" id="LPlnk677509">https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.127.126404</a></div>
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<a href="https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.7.L012073" id="LPlnk447605">https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.7.L012073</a></div>
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Greetings,</div>
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Iurii</div>
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Dr. Iurii TIMROV</div>
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Tenure-track scientist</div>
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Laboratory for Materials Simulations (LMS)</div>
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Paul Scherrer Institut (PSI)</div>
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CH-5232 Villigen, Switzerland</div>
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+41 56 310 62 14</div>
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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 308481662 via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Monday, April 28, 2025 11:14<br>
<b>To:</b> users <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] [SPAM] Electron-phonon coulpiong with Hubbard U</font>
<div> </div>
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<div>Dear QE community:
<div>In the latest version of QE, Can I calculate Electron-phonon coulpiong with Hubbard U?</div>
<div>Thanks for your help.</div>
</div></div>