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<DIV><FONT size=2>Dear all</FONT></DIV>
<DIV><FONT size=2>I am doing the phonon calculation now.</FONT></DIV>
<DIV><FONT size=2>There's a waring message in output file when I was runing the
q2r.x.</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2> <FONT color=#ff0000> fft-check
warning: sum of imaginary terms = .1207107E-07</FONT><BR></FONT></DIV>
<DIV><FONT size=2>And when I ran matdyn.x, the other error
appeared:</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2><FONT color=#ff0000> Message from
routine matdyn:<BR> Z* not found in file AuC444.fc,
TO-LO splitting at q=0 will be absent!<BR> A direction
for q was not specified:TO-LO splitting will be
absent<BR> Message from routine
matdyn:<BR> Z* not found in file AuC444.fc, TO-LO
splitting at q=0 will be absent!<BR> A direction for q
was not specified:TO-LO splitting will be absent<BR></FONT></FONT></DIV>
<DIV><FONT size=2><FONT color=#ff0000><FONT color=#000000>Although I still can
get the xxx.freq to plot phonon dispersion, but the result was not
great. </FONT></FONT></FONT></DIV>
<DIV><FONT size=2><FONT color=#ff0000><FONT color=#000000>I would like to ask
that wether those warning and error are important or
not?</FONT></FONT></FONT></DIV>
<DIV><FONT size=2><FONT color=#ff0000><FONT color=#000000>How could I improve
that?</FONT></FONT></FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2><STRONG> (scf.in)</STRONG></FONT></DIV>
<DIV><FONT size=2> &control<BR> calculation
='scf'<BR> restart_mode ='from_scratch'<BR>
pseudo_dir
='/lustre/lwork/dyyang/bin/espresso-4.0.3/pseudo/'<BR> outdir
='./'<BR> prefix
='AuC'<BR> /<BR> &system<BR> ibrav
=4<BR> celldm(1)= 4.65217057370607<BR>
celldm(3)= 6.0000<BR> nat = 4
,<BR> ntyp = 1 ,<BR> ecutwfc =
60.0,<BR> ecutrho = 600.0,<BR>
nosym=.FALSE.<BR> occupations
='smearing',<BR> smearing = "fd"<BR>
degauss= 0.01<BR> /<BR> &electrons<BR> conv_thr
= 1.0d-12<BR> electron_maxstep =
100<BR> /<BR>&IONS<BR> ion_dynamics =
'bfgs',<BR>/<BR> &CELL<BR>
cell_dynamics='bfgs',<BR>/<BR>ATOMIC_SPECIES<BR> C 12.0107
C.pbe-rrkjus.UPF<BR>ATOMIC_POSITIONS
{crystal}<BR>C 0.000000000
1.000000000 -0.109494500<BR>C
0.333333333 0.666666667
-0.109385116<BR>C 0.666666667
-0.666666667
0.468858184<BR>C
0.333333333 0.666666667 0.468747968</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>K_POINTS automatic<BR>6 6 4 0 0 0<BR></FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2><FONT color=#ff0000><STRONG> <FONT
color=#000000>(ph.in)</FONT></STRONG></FONT></FONT></DIV>
<DIV><FONT size=2><FONT color=#ff0000><FONT color=#000000>phonons of
AuC<BR> &inputph<BR> tr2_ph=1.0d-15,<BR>
ldisp=.true.,<BR> nq1=8, nq2=8, nq3=1<BR> amass(1)=
12.0107<BR> prefix='AuC',<BR> outdir='./'<BR>
fildyn='AuC.dyn',<BR>
fildrho='disp.drho'<BR> /<BR></FONT></FONT></FONT></DIV>
<DIV><FONT size=2><FONT color=#ff0000><FONT
color=#000000></FONT></FONT></FONT> </DIV>
<DIV><FONT size=2><FONT color=#ff0000><FONT color=#000000>thanks a
lot</FONT></FONT></FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>Best regards,</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>
<DIV>
<DIV><FONT size=2>--</FONT></DIV>
<DIV>
<DIV>
<DIV><FONT face=Arial size=2></FONT></DIV><FONT face=Arial size=2>Yu-Han
Ho</FONT></DIV>
<DIV>
<DIV><FONT face=Arial size=2>Research Assistant</FONT></DIV>
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