Eyvaz...thanks...worked like a charm! At first I thought it might have been due to having 13 unlucky atoms in the unit cell :-)
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! Thanks again, -Paul PS...as you know, this year marks the 100th anniversary of superconductivity and the 25th of high-Tc. I may be attending a celebration at IBM Rueschlikon in May, and if possible, try to visit Trieste. From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Eyvaz Isaev Sent: Tuesday, January 11, 2011 12:48 PM To: PWSCF Forum Subject: Re: [Pw_forum] PlotPhon Problems Dear Paul, 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. As concerns this error, most likely it is caused by a mistake in Lines file. To fix it please find /PlotPhon/Scripts/Lines where you can find elif [ $cell == 8 ]; then b2a=`head -1 $FC_name.fc | cut -c 22-33 ` and change 22 to 23. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com _____ From: W2AGZ <w2...@w2agz.com> To: pw_forum at pwscf.org Sent: Tue, January 11, 2011 9:28:29 PM Subject: [Pw_forum] PlotPhon Problems I have successfully run all four examples supplied in the PlotPhon directory, including some I set up myself. However, on attempting to process a simple orthorhombic *.fc file, the following occurred: Plot Phonon Dispersion Relations Eyvaz Isaev IFM, Linkoping University, Sweden Moscow State Institute of Steel and Alloys, Russia eyvaz_isaev at yahoo.com, isaev at ifm.liu.se 8 (standard_in) 1: syntax error 0 1.0200000 3.0600000 Simple Orthorhombic At line 47 of file K_for_bands.f90 Fortran runtime error: Bad real number in item 1 of list input cat: ph.grid: No such file or directory Recalculating omega(q) from C(R) ... At line 297 of file matdyn.f90 Fortran runtime error: End of file The first line of the .fc file is 4 13 8 7.2200000 1.0200000 3.0600000 0.0000000 0.0000000 0.0000000 Could this be a compiler problem? I?m using gfortran. Yet all other examples execute correctly. -Paul Grant IBM Research Staff Member Emeritus -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110111/e57db3e3/attachment-0001.htm
