<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:10pt"><font size="3">Paul,<br><br><span style="font-family: "sans-serif"; color: rgb(31, 73, 125);">>worked like a charm!</span><br><br>Very good! Nice!<br><br>13 is a good number, as 13^2=12^2+5^2 !!!<br><br><span style="font-family: "sans-serif"; color: rgb(31, 73, 125);">> I was trying out YBCO as a “homework” problem</span><br><br>Nice homework!<br></font><div><font size="3"> <br>Phonons for 13 atoms is a hard job for home computer! And 10^{-8} is very high limit (not so strong) convergence criteria. Default is 10^{-12}. <br><br>Ooops, thanks reminding about this anniversary! </font>It is really worth celebrating.<br><br>Bests,<br>Eyvaz,<br></div> <br><div style="font-family: times new roman,new york,times,serif; font-size:
10pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> W2AGZ <w2agz@w2agz.com><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Wed, January 12, 2011 12:12:07 AM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] PlotPhon Problems<br></font><br>
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--></style><div class="WordSection1"><p class="MsoNormal"><span style="font-family: "sans-serif"; color: rgb(31, 73, 125);">Eyvaz...thanks...worked like a charm! At first I thought it might have been due to having 13 unlucky atoms in the unit cell :-)</span></p><p class="MsoNormal"><span style="font-family: "sans-serif"; color: rgb(31, 73, 125);"> </span></p><p class="MsoNormal"><span style="font-family: "sans-serif"; color: rgb(31, 73, 125);">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!</span></p><p class="MsoNormal"><span style="font-family: "sans-serif"; color: rgb(31, 73, 125);">
</span></p><p class="MsoNormal"><span style="font-family: "sans-serif"; color: rgb(31, 73, 125);">Thanks again, -Paul</span></p><p class="MsoNormal"><span style="font-family: "sans-serif"; color: rgb(31, 73, 125);"> </span></p><p class="MsoNormal"><span style="font-family: "sans-serif"; color: rgb(31, 73, 125);">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.</span></p><p class="MsoNormal"><span style="font-family: "sans-serif"; color: rgb(31, 73, 125);"> </span></p><div><div style="border-width: 1pt medium medium; border-style: solid none none; border-color: rgb(181, 196, 223) -moz-use-text-color -moz-use-text-color; padding: 3pt 0in 0in;"><p class="MsoNormal"><b><span style="font-size: 10pt; font-family:
"sans-serif";">From:</span></b><span style="font-size: 10pt; font-family: "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</span></p></div></div><p class="MsoNormal"> </p><div><p class="MsoNormal"><span style="font-size: 10pt;">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 </span></p><div><p class="MsoNormal"><span style="font-size: 10pt;"> /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.</span></p></div><p class="MsoNormal"><span style="font-size: 10pt;">-------------------------------------------------------------------<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 rel="nofollow" ymailto="mailto:isaev@ifm.liu.se" target="_blank" href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a rel="nofollow" ymailto="mailto:eyvaz_isaev@yahoo.com" target="_blank" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a></span></p><div><p class="MsoNormal"><span style="font-size: 10pt;"> </span></p></div><div><p class="MsoNormal"><span style="font-size: 10pt;"> </span></p><div><div class="MsoNormal" style="text-align: center;" align="center"><span style="font-size: 10pt; font-family: "sans-serif";"><hr size="1"
width="100%" align="center"></span></div><p class="MsoNormal" style="margin-bottom: 12pt;"><b><span style="font-size: 10pt; font-family: "sans-serif";">From:</span></b><span style="font-size: 10pt; font-family: "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: 12pt; font-family: "serif";"></span></p><div><p class="MsoNormal">I have successfully run all four examples supplied in the PlotPhon directory, including some I set up myself.</p><p class="MsoNormal"> </p><p class="MsoNormal">However, on attempting to process a simple orthorhombic *.fc file, the following occurred:</p><p class="MsoNormal"> </p><p class="MsoNormal">Plot Phonon Dispersion Relations</p><p class="MsoNormal">Eyvaz Isaev</p><p class="MsoNormal">IFM, Linkoping University, Sweden</p><p
class="MsoNormal">Moscow State Institute of Steel and Alloys, Russia</p><p class="MsoNormal"><a rel="nofollow" ymailto="mailto:eyvaz_isaev@yahoo.com" target="_blank" href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>, <a rel="nofollow" ymailto="mailto:isaev@ifm.liu.se" target="_blank" href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a></p><p class="MsoNormal">8</p><p class="MsoNormal">(standard_in) 1: syntax error</p><p class="MsoNormal">0 1.0200000</p><p class="MsoNormal">3.0600000</p><p class="MsoNormal">Simple Orthorhombic</p><p class="MsoNormal">At line 47 of file K_for_bands.f90</p><p class="MsoNormal">Fortran runtime error: Bad real number in item 1 of list input</p><p class="MsoNormal">cat: ph.grid: No such file or directory</p><p class="MsoNormal">Recalculating omega(q) from C(R) ...</p><p class="MsoNormal">At line 297 of file matdyn.f90</p><p class="MsoNormal">Fortran runtime error: End of file
</p><p class="MsoNormal"> </p><p class="MsoNormal">The first line of the .fc file is</p><p class="MsoNormal"> 4 13 8 7.2200000 1.0200000 3.0600000 0.0000000 0.0000000 0.0000000 </p><p class="MsoNormal"> </p><p class="MsoNormal">Could this be a compiler problem? I’m using gfortran. Yet all other examples execute correctly.</p><p class="MsoNormal"> </p><p class="MsoNormal">-Paul Grant</p><p class="MsoNormal">IBM Research Staff Member Emeritus</p><p class="MsoNormal"> </p></div></div></div></div><p class="MsoNormal"><span style="font-size: 12pt; font-family: "serif";"> </span></p></div></div></div>
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