<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv120163007">Dear Elie,<br><br>Have you tried PlotPhon utility from QE 4.2? Any troubles, please contact me.<br><br>Bests,<br>Eyvaz.<br><br>-------------------------------------------------------------------<br>
Prof. Eyvaz Isaev, <br>
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>
isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<br><br>--- On <b>Wed, 5/12/10, Elie Moujaes <i><elie.moujaes@hotmail.co.uk></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Elie Moujaes <elie.moujaes@hotmail.co.uk><br>Subject: [Pw_forum] jagged phonon dispersion in graphene<br>To: pw_forum@pwscf.org<br>Date: Wednesday, May 12, 2010, 7:37 PM<br><br><div id="yiv66337880">
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Dear all,<br>
<br>
Hope you are all doing fine. I am computing the phono dispersion in graphene. I am using 1000 points in the matdyn.in file and I used an 8x 8 x 1 grid but I get a jagged dispersion spectrum. I tried even using a 16 x16 x1 grid but almost got the same jagged results..I am not sure why this happening. You will find attached the ps graph of the dispersion. Below are all the input files. Thanks for your help in advance.<br>
<br>
SCF calculation:<br>
<br>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">control</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>prefix='phmonog',</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>calculation='scf',</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>restart_mode='from_scratch',</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><font size="3"><span style="font-family: 'Courier New';" lang="EN-GB"><span style=""> </span></span><span style="font-family: 'Courier New';" lang="PT-BR">pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',</span></font></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/'</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><font size="3"><span style="font-family: 'Courier New';" lang="PT-BR"><span style=""> </span></span><span style="font-family: 'Courier New';" lang="EN-GB">/</span></font></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>&system<span style=""> </span></font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span><span style=""> </span>ibrav=<span style=""> </span>4, celldm(1) =4.608737, celldm(3)=4.53666, nat=2, ntyp= 1,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>ecutwfc = 60.D0, nosym=.true.,occupations='smearing', smearing='XYZ', degauss=0.01, nelec=8</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">/</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>&electrons</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>conv_thr=1.D-8,<span style=""> </span></font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>mixing_beta=0.1D0,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>mixing_mode='local-TF'</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>/</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">ATOMIC_SPECIES</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>C<span style=""> </span>12.00000<span style=""> </span>C.pz-rrkjus.UPF</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">ATOMIC_POSITIONS crystal</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>C 0.000000<span style=""> </span>0.000000 0.000000 1 1 1 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>C 0.333333<span style=""> </span>-0.33333 0.000000 1 1 1 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">K_POINTS automatic</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">25 25 1 0 0 0</font></span></p>
<br>
Ph.in file:<br>
<br>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">Phonon dispersion for monographene</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>&inputph</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>tr2_ph=1.0d-12,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>prefix='phmonog',</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>ldisp=.true.,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>lnscf=.true.,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>nq1=16, nq2=16, nq3=1</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><font size="3"><span style="font-family: 'Courier New';" lang="EN-GB"><span style=""> </span></span><span style="font-family: 'Courier New';" lang="PT-BR">amass(1)=12.00,</span></font></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/',</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><font size="3"><span style="font-family: 'Courier New';" lang="PT-BR"><span style=""> </span></span><span style="font-family: 'Courier New';" lang="EN-GB">fildyn='phmgraphene.dyn',</span></font></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">/</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"></font></span> </p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">q2r file:</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"></font></span> </p><span style="font-family: 'Courier New';" lang="EN-GB">
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>&input</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>fildyn = 'phmgraphene.dyn',</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>zasr = 'crystal' ,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>flfrc = 'mgraph16160.fc'</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">/</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"> </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;">matdyn.in file :</p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"> </p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3">&input</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>asr = 'crystal',</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>amass(1) = 12.00 ,</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="EN-GB"><font size="3"><span style=""> </span>flfrc = 'mgraph16160.fc',</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><font size="3"><span style="font-family: 'Courier New';" lang="EN-GB"><span style=""> </span></span><span style="font-family: 'Courier New';" lang="PT-BR">flfrq = 'mgraph16160.freq',</span></font></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3">/</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3">1000</font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>0.00000000<span style=""> </span>0.00000000<span style=""> </span>0.00000000<span style=""> </span>1.000000e-03 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>0.00000000<span style=""> </span>0.00000000<span style=""> </span>0.10000000<span style=""> </span>1.000000e-03 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>0.00000000<span style=""> </span>0.00000000<span style=""> </span>0.20000000<span style=""> </span>1.000000e-03 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>0.00000000<span style=""> </span>0.00000000<span style=""> </span>0.30000000<span style=""> </span>1.000000e-03 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>0.00000000<span style=""> </span>0.00000000<span style=""> </span>0.40000000<span style=""> </span>1.000000e-03 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>0.00000000<span style=""> </span>0.00000000<span style=""> </span>0.50000000<span style=""> </span>1.000000e-03 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>0.00000000<span style=""> </span>0.00000000<span style=""> </span>0.60000000<span style=""> </span>1.000000e-03 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"><span style="font-family: 'Courier New';" lang="PT-BR"><font size="3"><span style=""> </span>0.00000000<span style=""> </span>0.00000000 <span style=""> </span>0.70000000<span style=""> </span>1.000000e-03 </font></span></p>
<p class="MsoPlainText" style="margin: 0in 0in 0pt;"> .........................</p></span><p></p>
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