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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 lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>control<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>prefix='phmonog',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>calculation='scf',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>restart_mode='from_scratch',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR">pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/'<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">/<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&system<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>ibrav=<SPAN style="mso-spacerun: yes"> </SPAN>4, celldm(1) =4.608737, celldm(3)=4.53666, nat=2, ntyp= 1,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc = 60.D0, nosym=.true.,occupations='smearing', smearing='XYZ', degauss=0.01, nelec=8<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&electrons<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>conv_thr=1.D-8,<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>mixing_beta=0.1D0,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>mixing_mode='local-TF'<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_SPECIES<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>12.00000<SPAN style="mso-spacerun: yes"> </SPAN>C.pz-rrkjus.UPF<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>ATOMIC_POSITIONS crystal<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C 0.000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000 0.000000 1 1 1 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>C 0.333333<SPAN style="mso-spacerun: yes"> </SPAN>-0.33333 0.000000 1 1 1 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>K_POINTS automatic<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>25 25 1 0 0 0<o:p></o:p></FONT></SPAN></P>
<BR>
Ph.in file:<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>Phonon dispersion for monographene<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&inputph<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>tr2_ph=1.0d-12,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>prefix='phmonog',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>ldisp=.true.,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>lnscf=.true.,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>nq1=16, nq2=16, nq3=1<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR">amass(1)=12.00,<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">fildyn='phmgraphene.dyn',<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3></FONT></SPAN> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>q2r file:</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3></FONT></SPAN> </P><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&input<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>fildyn = 'phmgraphene.dyn',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>zasr = 'crystal' ,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>flfrc = 'mgraph16160.fc'<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><o:p><FONT size=3> </FONT></o:p></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 lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>&input<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>asr = 'crystal',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>amass(1) = 12.00 ,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>flfrc = 'mgraph16160.fc',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR">flfrq = 'mgraph16160.freq',<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3>/<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3>1000<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000e-03 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.10000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000e-03 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.20000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000e-03 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.30000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000e-03 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.40000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000e-03 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000e-03 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.60000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000e-03 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 <SPAN style="mso-spacerun: yes"> </SPAN>0.70000000<SPAN style="mso-spacerun: yes"> </SPAN>1.000000e-03 <o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> .........................</o:p></SPAN></P>
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