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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><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></body></html>