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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>Eyvaz...thanks...worked like a charm! At first I thought it might have been due to having 13 unlucky atoms in the unit cell :-)<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>As you might have guessed, I was trying out YBCO as a “homework” problem. With 39 irreducible representations, the spectrum is a mess, with a number of the acoustic modes at negative frequencies, almost certainly due to a non-serious choice for tr2_ph=1.0d-8 in order to get ph.x to converge impatiently within a couple of days...on a single processor!<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>Thanks again, -Paul<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'>PS...as you know, this year marks the 100<sup>th</sup> anniversary of superconductivity and the 25<sup>th</sup> of high-Tc. I may be attending a celebration at IBM Rueschlikon in May, and if possible, try to visit Trieste.<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></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"'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>Eyvaz Isaev<br><b>Sent:</b> Tuesday, January 11, 2011 12:48 PM<br><b>To:</b> PWSCF Forum<br><b>Subject:</b> Re: [Pw_forum] PlotPhon Problems<o:p></o:p></span></p></div></div><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal><span style='font-size:10.0pt'>Dear Paul, <br><br>I apologize very much not responding yet to your previous mail. In fact, I have it written, but did not send in time, but will send as soon as possible.<br><br>As concerns this error, most likely it is caused by a mistake in Lines file. To fix it please find <o:p></o:p></span></p><div><p class=MsoNormal><span style='font-size:10.0pt'> /PlotPhon/Scripts/Lines where you can find <br><br> elif [ $cell == 8 ]; then<br><br> b2a=`head -1 $FC_name.fc | cut -c 22-33 `<br><br>and change 22 to 23.<br><br>Bests,<br>Eyvaz.<o:p></o:p></span></p></div><p class=MsoNormal><span style='font-size:10.0pt'>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br><a href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><o:p></o:p></span></p><div><p class=MsoNormal><span style='font-size:10.0pt'><o:p> </o:p></span></p></div><div><p class=MsoNormal><span style='font-size:10.0pt'><o:p> </o:p></span></p><div><div class=MsoNormal align=center style='text-align:center'><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'><hr size=1 width="100%" align=center></span></div><p class=MsoNormal style='margin-bottom:12.0pt'><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"'> W2AGZ <w2agz@w2agz.com><br><b>To:</b> pw_forum@pwscf.org<br><b>Sent:</b> Tue, January 11, 2011 9:28:29 PM<br><b>Subject:</b> [Pw_forum] PlotPhon Problems</span><span style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p></o:p></span></p><div><p class=MsoNormal>I have successfully run all four examples supplied in the PlotPhon directory, including some I set up myself.<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>However, on attempting to process a simple orthorhombic *.fc file, the following occurred:<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>Plot Phonon Dispersion Relations<o:p></o:p></p><p class=MsoNormal>Eyvaz Isaev<o:p></o:p></p><p class=MsoNormal>IFM, Linkoping University, Sweden<o:p></o:p></p><p class=MsoNormal>Moscow State Institute of Steel and Alloys, Russia<o:p></o:p></p><p class=MsoNormal><a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>, <a href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a><o:p></o:p></p><p class=MsoNormal>8<o:p></o:p></p><p class=MsoNormal>(standard_in) 1: syntax error<o:p></o:p></p><p class=MsoNormal>0 1.0200000<o:p></o:p></p><p class=MsoNormal>3.0600000<o:p></o:p></p><p class=MsoNormal>Simple Orthorhombic<o:p></o:p></p><p class=MsoNormal>At line 47 of file K_for_bands.f90<o:p></o:p></p><p class=MsoNormal>Fortran runtime error: Bad real number in item 1 of list input<o:p></o:p></p><p class=MsoNormal>cat: ph.grid: No such file or directory<o:p></o:p></p><p class=MsoNormal>Recalculating omega(q) from C(R) ...<o:p></o:p></p><p class=MsoNormal>At line 297 of file matdyn.f90<o:p></o:p></p><p class=MsoNormal>Fortran runtime error: End of file <o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>The first line of the .fc file is<o:p></o:p></p><p class=MsoNormal> 4 13 8 7.2200000 1.0200000 3.0600000 0.0000000 0.0000000 0.0000000 <o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>Could this be a compiler problem? I’m using gfortran. Yet all other examples execute correctly.<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p><p class=MsoNormal>-Paul Grant<o:p></o:p></p><p class=MsoNormal>IBM Research Staff Member Emeritus<o:p></o:p></p><p class=MsoNormal> <o:p></o:p></p></div></div></div></div><p class=MsoNormal><span style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p> </o:p></span></p></div></body></html>