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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>To The Community:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>A question/issue(maybe) re interaction between electron-phonon calculation output from ph.x and subsequent following calculation of force constants using q2r.x for low symmetry lattices. I’m attempting an e-p exercise on a low symmetry, two light element, crystal (ibrav=12, monoclinic) targeting eventually appropriate Eliashberg-McMillan parameters for this system. I’m still testing, but I’m getting (8 parallel processors) errors after the ph.x step from q2r.x to wit:<o:p></o:p></p><pre>“<span style='color:black'>nc already filled: wrong q grid or wrong nr”<o:p></o:p></span></pre><pre><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:black'>and, yes, nq = 2 and there is no xq.<o:p></o:p></span></pre><pre><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:black'>A 100 years ago, (well, 2005, actually), there was a similar post, </span><a href="http://www.democritos.it/pipermail/pw_forum/2005-December.txt">http://www.democritos.it/pipermail/pw_forum/2005-December.txt</a><o:p></o:p></pre><pre><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>for ibrav=0, which was “fixed” in the next CVS release. Was it for all nasty symmetries?<o:p></o:p></span></pre><pre><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'><o:p> </o:p></span></pre><pre><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>-Paul Grant<o:p></o:p></span></pre><pre><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'><a href="http://www.w2agz.com">www.w2agz.com</a><o:p></o:p></span></pre><pre><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>JPL-CalTech<span style='color:black'><o:p></o:p></span></span></pre><p class=MsoNormal><o:p> </o:p></p></div></body></html>