<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=utf-8"><meta name=Generator content="Microsoft Word 14 (filtered medium)"><style><!--
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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'>Matteo, thanks for getting back. If there’s any “simple” chore I might be able to help with, let me know. Hope to see you at APS March Baltimore upcoming.<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:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Ciao, -Paul<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><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"'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>Matteo Cococcioni<br><b>Sent:</b> Thursday, January 21, 2016 11:08 PM<br><b>To:</b> PWSCF Forum<br><b>Subject:</b> Re: [Pw_forum] LDA+U+Phonons in QE 5.3.0<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal>Dear Paul,<o:p></o:p></p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>yes, the implementation that allows DFPT calculations from a DFT+U ground state is quite substantial (especially with US PPs). Unfortunately, we could only work on this project intermittently for the past years, and the progress has been slow. We are still working to improve the code and clear some problems; it will be released in some form when we feel it is ready. <o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Matteo<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div></div><div><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal>On Sun, Jan 17, 2016 at 2:10 AM, W2AGZ <<a href="mailto:w2agz@w2agz.com" target="_blank">w2agz@w2agz.com</a>> wrote:<o:p></o:p></p><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>I just had a quick look at the source code, phq.readin.f90 in QE release 5.3.0, and see that support of lda_plus_u is still not supported for the calculation of electron-phonon interactions in Hubbard manifolds. It’s been a number of years since this issue was originally posted on pw_forum. Is their a particular problem within the QE formalism, maybe in the basis set resulting from a Hubbard calculation, that would make this extremely difficult…or impossible…to implement? What source code routines would need modification/replacement?<o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> <o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Thanks, -Paul <o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> <o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><i><span style='font-size:13.5pt;font-family:"Comic Sans MS","serif";color:#1F497D'>Paul Michael Grant, PhD</span></i></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><i><span style='font-family:"Comic Sans MS","serif";color:#1F497D'>Physicist and Science Writer</span></i></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>Senior Life Fellow, American Physical Society</span></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>Fellow, Institute of Physics, United Kingdom</span></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>APS Distinguished Lecturer on Applications of Physics (2014-15) </span></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>Staff Associate, Jet Propulsion Laboratory, NASA (2011-15)</span></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>Visiting Scholar, Applied Physics, Stanford (2005-2008)</span></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>EPRI Science Fellow (Retired)</span></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>IBM Research Staff Member/Manager Emeritus</span></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>Principal, W2AGZ Technologies</span></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'><a href="mailto:w2agz@w2agz.com" target="_blank"><span style='color:black'>w2agz@w2agz.com</span></a></span></b><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'><a href="http://www.w2agz.com/" target="_blank"><b><span style='color:black'>http://www.w2agz.com</span></b></a></span><o:p></o:p></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> <o:p></o:p></p></div></div><p class=MsoNormal><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><o:p></o:p></p></div><p class=MsoNormal><o:p> </o:p></p></div></div></body></html>