<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
<meta name="Generator" content="Microsoft Word 14 (filtered medium)">
<!--[if !mso]><style>v\:* {behavior:url(#default#VML);}
o\:* {behavior:url(#default#VML);}
w\:* {behavior:url(#default#VML);}
.shape {behavior:url(#default#VML);}
</style><![endif]--><style><!--
/* Font Definitions */
@font-face
{font-family:Cambria;
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Tahoma;
panose-1:2 11 6 4 3 5 4 4 2 4;}
@font-face
{font-family:"Comic Sans MS";
panose-1:3 15 7 2 3 3 2 2 2 4;}
@font-face
{font-family:Times;
panose-1:2 2 6 3 5 4 5 2 3 4;}
@font-face
{font-family:"Microsoft YaHei";
panose-1:2 11 5 3 2 2 4 2 2 4;}
@font-face
{font-family:"\@Microsoft YaHei";
panose-1:2 11 5 3 2 2 4 2 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman","serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
p
{mso-style-priority:99;
margin:0in;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman","serif";}
span.EmailStyle18
{mso-style-type:personal-reply;
font-family:"Calibri","sans-serif";
color:#1F497D;
font-weight:bold;
font-style:italic;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-US" link="blue" vlink="purple">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p>Dear Dr. Grant,</p>
<p><br>
</p>
<p>Thank you for the references! We are pleased that you find our recent paper on arXiv about e-ph+U in CoO interesting! These advanced studies were possible thanks to the development of DFPT+U by Andrea Floris, Matteo Cococcioni, and coworkers (PRB 84, 161102(R)
(2011) and PRB 101, 064305 (2020)). Let us stay in touch for further discussions about e-ph+U based on DFPT+U.</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, "EmojiFont", "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif" color="808080"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
</div>
<span style="font-family:Cambria,Georgia,serif"></span><font color="808080"></font><span style="font-family:Cambria,Georgia,serif"></span>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</span></font></div>
<span style="font-family:Cambria,Georgia,serif"></span>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> W2AGZ <w2agz@w2agz.com><br>
<b>Sent:</b> Saturday, July 31, 2021 7:06:52 AM<br>
<b>To:</b> Iurii TIMROV; 'Quantum ESPRESSO users Forum'<br>
<b>Subject:</b> RE: [QE-users] Electron-phonon with Hubbard U is not supported</font>
<div> </div>
</div>
<div>
<div class="WordSection1">
<p class="MsoNormal"><b><i><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Dear Iurii,<o:p></o:p></span></i></b></p>
<p class="MsoNormal"><b><i><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Paul Grant here. Not sure if we’ve met during my many planetary travels over my long careers at IBM and EPRI. Please go to
<a href="http://www.w2agz.com">www.w2agz.com</a> . I was taught “molecular structure computational methods” by two of its pioneers Frank Herman and Enrico Clementi while I was at IBM. When I became a manager, I hired John Hubbard into my group (John and I
filed two “trade secrets” which I’m not allowed to disclose yet!). <o:p></o:p></span></i></b></p>
<p class="MsoNormal"><b><i><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">To the point, I enjoyed reading your arxiv paper. I’m one of the “founders” of the structure of the copper oxide perovskites which IBM internationally
patented back in April, 1987. I immediately began calculations of the electron-phonon pair coupling which I continued for two decades, especially using Quantum-Espresso, in the hope of being able to predict magnon-spin pairing in the CuO perovskites. However,
as you point out QE to date cannot accommodate spin and lattice interactions at the same time to incorporate into a BCS model. The best I’ve been able to do was published in 2008 here
<a href="http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/06%20(2008)%20Electronic%20Properties%20of%20Cubic%20Rocksalt%20CuO,%20IOP-CS%20129,%20012042%20(2008).pdf">
http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/06%20(2008)%20Electronic%20Properties%20of%20Cubic%20Rocksalt%20CuO,%20IOP-CS%20129,%20012042%20(2008).pdf</a> . Overall summaries can be found at
<a href="http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/11%20(2017)%20Superconducting%20Flucturations%20in%20One-dimensional%20Quasi-periodic%20%20Metallic%20Chains,%20(6-30-2017%20Submitted)%20QSMF-S-17-00033.pdf">
http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/11%20(2017)%20Superconducting%20Flucturations%20in%20One-dimensional%20Quasi-periodic%20%20Metallic%20Chains,%20(6-30-2017%20Submitted)%20QSMF-S-17-00033.pdf</a> and the article following by Gulian,
et al. <a href="https://doi.org/10.1007/40509-017-0125-y">https://doi.org/10.1007/40509-017-0125-y</a> .<o:p></o:p></span></i></b></p>
<p class="MsoNormal"><b><i><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best and Keep in Touch,<o:p></o:p></span></i></b></p>
<p class="MsoNormal"><b><i><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></i></b></p>
<p class="MsoNormal"><b><i><span style="font-size:13.5pt;font-family:"Comic Sans MS";color:#1F497D">Paul Michael Grant, PhD</span></i></b><b><i><span style="font-size:13.5pt;font-family:"Comic Sans MS";color:#1F497D"><o:p></o:p></span></i></b></p>
<p class="MsoNormal"><b><i><span style="font-size:11.0pt;font-family:"Comic Sans MS";color:#1F497D">Physicist and Science Writer<o:p></o:p></span></i></b></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D">Senior Life Fellow, American Physical Society<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D">Fellow, Institute of Physics, United Kingdom<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D">Senior Member, IEEE<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D">Member, MRS (1977-Present)<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D">APS Distinguished Lecturer on Applications of Physics (2014-15)
<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D">Staff Associate, Jet Propulsion Laboratory, NASA (2011-18)</span></b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D">Visiting Scholar, Applied Physics, Stanford (2005-2008)</span></b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D">EPRI Science Fellow (Retired)</span></b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D">IBM Research Staff Member/Manager Emeritus</span></b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D">Principal, W2AGZ Technologies<o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D"><a href="mailto:w2agz@w2agz.com"><span style="color:black">w2agz@w2agz.com</span></a></span></b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D"><a href="http://www.w2agz.com/"><b><span style="color:black">http://www.w2agz.com</span></b></a></span><b><i><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">
<o:p></o:p></span></i></b></p>
<p class="MsoNormal"><b><i><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></i></b></p>
<div>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> users [mailto:users-bounces@lists.quantum-espresso.org]
<b>On Behalf Of </b>Iurii TIMROV via users<br>
<b>Sent:</b> Friday, July 30, 2021 12:49 AM<br>
<b>To:</b> 526587466; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Electron-phonon with Hubbard U is not supported<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div id="divtagdefaultwrapper">
<div>
<p><span style="font-family:"Calibri","sans-serif";color:black">Also, have a look at this paper:
<a href="https://arxiv.org/pdf/2102.06840.pdf" id="LPlnk907473">https://arxiv.org/pdf/2102.06840.pdf</a><o:p></o:p></span></p>
<p><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Calibri","sans-serif";color:black">Iurii<o:p></o:p></span></p>
</div>
<p class="MsoNormal"><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
<p><span style="font-family:"Calibri","sans-serif";color:black"><o:p> </o:p></span></p>
<div id="Signature">
<div id="divtagdefaultwrapper">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper">
<p class="MsoNormal"><span style="font-family:"Times","serif";color:gray">--<br>
</span><span style="font-family:"Cambria","serif";color:gray">Dr. Iurii TIMROV</span><span style="font-family:"Times","serif";color:gray"><br>
</span><span style="font-family:"Cambria","serif";color:gray">Senior Research Scientist</span><span style="font-family:"Calibri","sans-serif";color:black"><o:p></o:p></span></p>
</div>
<div name="divtagdefaultwrapper">
<p class="MsoNormal"><span style="font-family:"Cambria","serif";color:gray">Theory and Simulation of Materials (THEOS)</span><span style="font-family:"Calibri","sans-serif";color:black"><o:p></o:p></span></p>
</div>
<div name="divtagdefaultwrapper">
<p class="MsoNormal"><span style="font-family:"Cambria","serif";color:gray">Swiss Federal Institute of Technology Lausanne (EPFL</span><span style="font-family:"Cambria","serif";color:gray">)</span><span style="font-family:"Calibri","sans-serif";color:black"><o:p></o:p></span></p>
</div>
<div name="divtagdefaultwrapper">
<p class="MsoNormal"><span style="font-family:"Cambria","serif";color:gray">CH-1015 Lausanne, Switzerland</span><span style="font-family:"Times","serif";color:gray"><br>
</span><span style="font-family:"Cambria","serif";color:gray">+41 21 69 34 881</span><span style="font-family:"Calibri","sans-serif";color:black"><o:p></o:p></span></p>
</div>
<div name="divtagdefaultwrapper">
<p class="MsoNormal"><span style="font-family:"Calibri","sans-serif";color:black"><a href="http://people.epfl.ch/265334"><span style="font-family:"Cambria","serif"">http://people.epfl.ch/265334</span></a><o:p></o:p></span></p>
</div>
</div>
</div>
</div>
</div>
<div class="MsoNormal" align="center" style="text-align:center">
<hr size="2" width="98%" align="center">
</div>
<div id="divRplyFwdMsg">
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:black">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:black"> users <users-bounces@lists.quantum-espresso.org> on behalf of
526587466 via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Friday, July 30, 2021 9:29:06 AM<br>
<b>To:</b> QEforum<br>
<b>Subject:</b> [QE-users] Electron-phonon with Hubbard U is not supported</span>
<o:p></o:p></p>
<div>
<p class="MsoNormal"> <o:p></o:p></p>
</div>
</div>
<div>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif"">Dear Sir,
<o:p></o:p></span></p>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif""><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif"">When performing the electron-phonon coupling calculations by the GGA+U methods, it prints the error "Electron-phonon with Hubbard U is not supported". So, the QE6.6
does not support the DFT+U calculations for the electron-phonon coupling calculations, right?<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif""><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif"">Thanks.<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif""><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif"">Best regards,<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif""><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif"">Roc<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif""><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:"Microsoft YaHei","sans-serif"">HTU<o:p></o:p></span></p>
</div>
</div>
</div>
</div>
</div>
</body>
</html>