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<DIV><FONT size=2>Deae all,</FONT></DIV>
<DIV><FONT size=2>I'm trying to do the <FONT color=#ff0000>phonon
dispersion</FONT> calaulation of Graphene.</FONT></DIV>
<DIV><FONT size=2>Although the jobs have done sucessfully, the result are
not great.</FONT></DIV>
<DIV><FONT size=2>I think it may be coused by the wrong setting of my <FONT
color=#ff0000>q2r.in</FONT> or <FONT
color=#ff0000>matdyn.in</FONT>.</FONT></DIV>
<DIV><FONT size=2>But some of terms in thoese input file are unfamiliar to
me.</FONT></DIV>
<DIV><FONT size=2>Please give me some suggestions about setting them.
Thanks.</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV>
<DIV><FONT color=#ff0000 size=2><ph.in></FONT></DIV>
<DIV><FONT size=2><FONT color=#0000ff>phonons of
AuC<BR> &inputph<BR> tr2_ph=1.0d-14,<BR>
ldisp=.true.,<BR> nq1=4, nq2=4, nq3=4<BR> amass(1)=
12.0107<BR> prefix='AuC',<BR> outdir='./'<BR>
fildyn='AuC.dyn',<BR> /<BR></FONT></DIV></FONT></DIV>
<DIV><FONT color=#ff0000 size=2><q2r.in></FONT></DIV>
<DIV><FONT color=#0000ff size=2>&input fildyn='AuC.dyn', zasr='crystal',
flfrc='AuC444.fc' /</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT color=#ff0000 size=2><matdyn.in></FONT></DIV>
<DIV><FONT color=#0000ff size=2> &input<BR>
asr='simple', amass(1)=12.0107,<BR> flfrc='AuC444.fc',
flfrq='AuC.freq'<BR> /<BR> 13<BR> 0.00000000
0.00000000 0.00000000 1<BR> 0.00000000
0.12500000 0.00000000 2<BR> 0.00000000
0.25000000 0.00000000 3<BR> 0.00000000
0.37500000 0.00000000 4<BR> 0.00000000
0.50000000 0.00000000 5<BR> 0.08333250
0.45833250 0.00000000 6<BR> 0.16666500
0.41666500 0.00000000 7<BR> 0.24999750
0.37499750 0.00000000 8<BR> 0.33333000
0.33333000 0.00000000 9<BR> 0.24999750
0.24999750 0.00000000 10<BR> 0.16666500
0.16666500 0.00000000 11<BR> 0.08333250
0.08333250 0.00000000 12<BR> 0.00000000
0.00000000 0.00000000 13<BR></FONT></DIV>
<DIV><FONT size=2>Otherwise, I have another question about the last part of
matdyn.in.</FONT></DIV>
<DIV><FONT size=2>Does that mean the points such as gamma, M, K
,gamma?</FONT></DIV>
<DIV><FONT size=2>I'm not sure about that...</FONT></DIV>
<DIV><FONT size=2>Thanks a lot.</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>Best regarts,</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>Yu Han Ho</FONT></DIV>
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