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Dear Prof. Isaev,<BR>
<BR>
Thanks very much for the information.<BR>
I downloaded the attachment from one of the e-mails in the forum as a .BIN file. I am not sure though how to use it. Is it possible to explain me a bit more about this utility and how it can be used. I could not find it within the QE 4.2 package. This is why i downloaded it from forum.<BR>
<BR>
Many thanks<BR>
<BR>
Elie Mouajes<BR>
University of nottingham<BR>
NF7 2RD<BR>
UK <BR>
<HR id=stopSpelling>
Date: Thu, 13 May 2010 06:31:39 -0700<BR>From: eyvaz_isaev@yahoo.com<BR>To: pw_forum@pwscf.org<BR>Subject: Re: [Pw_forum] jagged phonon dispersion in graphene<BR><BR>
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<DIV id=ecxyiv120163007>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="PADDING-LEFT: 5px; MARGIN-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>
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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=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>control</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>prefix='phmonog',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>calculation='scf',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>restart_mode='from_scratch',</FONT></SPAN></P>
<P class=ecxMsoPlainText><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'">pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',</SPAN></FONT></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/'</FONT></SPAN></P>
<P class=ecxMsoPlainText><FONT size=3><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><SPAN> </SPAN></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">/</SPAN></FONT></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>&system<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN><SPAN> </SPAN>ibrav=<SPAN> </SPAN>4, celldm(1) =4.608737, celldm(3)=4.53666, nat=2, ntyp= 1,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>ecutwfc = 60.D0, nosym=.true.,occupations='smearing', smearing='XYZ', degauss=0.01, nelec=8</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>&electrons</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>conv_thr=1.D-8,<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>mixing_beta=0.1D0,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>mixing_mode='local-TF'</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>/</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_SPECIES</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>C<SPAN> </SPAN>12.00000<SPAN> </SPAN>C.pz-rrkjus.UPF</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_POSITIONS crystal</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>C 0.000000<SPAN> </SPAN>0.000000 0.000000 1 1 1 </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>C 0.333333<SPAN> </SPAN>-0.33333 0.000000 1 1 1 </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>K_POINTS automatic</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>25 25 1 0 0 0</FONT></SPAN></P> <BR>Ph.in file:<BR> <BR>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>Phonon dispersion for monographene</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>&inputph</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>tr2_ph=1.0d-12,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>prefix='phmonog',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>ldisp=.true.,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>lnscf=.true.,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>nq1=16, nq2=16, nq3=1</FONT></SPAN></P>
<P class=ecxMsoPlainText><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'">amass(1)=12.00,</SPAN></FONT></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/',</FONT></SPAN></P>
<P class=ecxMsoPlainText><FONT size=3><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><SPAN> </SPAN></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">fildyn='phmgraphene.dyn',</SPAN></FONT></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3></FONT></SPAN> </P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>q2r file:</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3></FONT></SPAN> </P><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>&input</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>fildyn = 'phmgraphene.dyn',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>zasr = 'crystal' ,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>flfrc = 'mgraph16160.fc'</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3> </FONT></SPAN></P>
<P class=ecxMsoPlainText>matdyn.in file :</P>
<P class=ecxMsoPlainText> </P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>&input</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>asr = 'crystal',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>amass(1) = 12.00 ,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>flfrc = 'mgraph16160.fc',</FONT></SPAN></P>
<P class=ecxMsoPlainText><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'">flfrq = 'mgraph16160.freq',</SPAN></FONT></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3>/</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3>1000</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000<SPAN> </SPAN>1.000000e-03 </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.10000000<SPAN> </SPAN>1.000000e-03 </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.20000000<SPAN> </SPAN>1.000000e-03 </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.30000000<SPAN> </SPAN>1.000000e-03 </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.40000000<SPAN> </SPAN>1.000000e-03 </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.50000000<SPAN> </SPAN>1.000000e-03 </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.60000000<SPAN> </SPAN>1.000000e-03 </FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000 <SPAN> </SPAN>0.70000000<SPAN> </SPAN>1.000000e-03 </FONT></SPAN></P>
<P class=ecxMsoPlainText> .........................</P></SPAN>
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