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Why dont you show us your input file for matdyn.x ? I think it is due
to the wrong q-point setting.<br>
On 15/06/11 12:28, yhho wrote:
<blockquote cite="mid:003601cc2b3e$8690b920$61706d8c@mychatd6d7d1f2"
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<div><font size="2">Dear all,</font></div>
<div><font size="2">I have tried many different way as I saw on
pw_forum </font></div>
<div><font size="2">but I still can't get a good result which is
similar to tthe figure from paper I found. </font></div>
<div><font size="2">In this figure, red line is what I got and gray
line is from reference </font></div>
<div> </div>
<div><span class="Apple-style-span"
style="word-spacing: 0px; font-family: arial,verdana,helvetica,sans-serif; font-style: normal; font-variant: normal; font-weight: normal; font-size: 16px; line-height: normal; font-size-adjust: none; font-stretch: normal; -x-system-font: none; text-transform: none; color: rgb(0, 0, 0); text-indent: 0px; white-space: normal; letter-spacing: normal; border-collapse: separate; orphans: 2; widows: 2;"><span
class="Apple-style-span" style="font-size: 12px;"><font face="·s²Ó©úÅé"
size="2">ref: </font><a moz-do-not-send="true" id="ddJrnl"
style="border-width: 0px; color: rgb(1, 86, 170); text-decoration: none;"
href="http://www.sciencedirect.com/science/journal/03701573"><font
color="#000000"><strong>Physics Reports</strong></font></a><a
moz-do-not-send="true"
style="border-width: 0px; color: rgb(1, 86, 170); text-decoration: none;"
href="http://www.sciencedirect.com/science?_ob=PublicationURL&_tockey=%23TOC%235540%232005%23995909997%23576885%23FLA%23&_cdi=5540&_pubType=J&view=c&_auth=y&_acct=C000053459&_version=1&_urlVersion=0&_userid=2446484&md5=88a06068733ddc56ccfa1fbe6299d583"><font
color="#000000"><strong>Volume 409, Issue 2</strong></font></a><strong>,
March 2005, Pages 47-99</strong></span></span></div>
<div><font size="2"><a moz-do-not-send="true"
href="http://imageshack.us/photo/my-images/853/c2phdosvc1.jpg/">http://imageshack.us/photo/my-images/853/c2phdosvc1.jpg/</a></font></div>
<div> </div>
<div><font size="2">I also found another paper shows a little
different phonon dispersion figure of graphite:</font></div>
<font size="2">red line is my result and gray line is from reference </font>
<div><font size="2">ref: <strong>10.1103/PhysRevLett.92.075501</strong></font></div>
<div><font size="2"><a moz-do-not-send="true"
href="http://imageshack.us/photo/my-images/851/c2phdosvc3.jpg/">http://imageshack.us/photo/my-images/851/c2phdosvc3.jpg/</a></font></div>
<div> </div>
<div><font size="2">
<div><font size="2">I have no idea to improve this </font></div>
<div><font size="2">because I have tried vc-relax and relax and the
structure didn't change a lot due to that.</font></div>
<div>And I also tried increasing q-points, there's no much different
from the fewer q-points results.</div>
</font></div>
<div><font size="2">Please give me some suggestion. Thanks very much.</font></div>
<div> </div>
<div><font size="2"><strong>input file</strong></font></div>
<div><strong><font size="2">(scf.in)</font></strong></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 =0<br>
celldm(1)= 4.6514<br>
nat = 2 ,<br>
ntyp = 1 ,<br>
ecutwfc = 24.0,<br>
ecutrho = 240.0,<br>
occupations ='smearing',<br>
degauss= 0.02<br>
/<br>
&electrons<br>
diagonalization= 'david'<br>
conv_thr = 1.0d-12<br>
mixing_beta = 0.7<br>
/<br>
ATOMIC_SPECIES<br>
C 12.0107 C.pz-rrkjus.UPF<br>
CELL_PARAMETERS (alat)<br>
0.984533834 0.000000000 0.000000000<br>
-0.492266917 0.852631311 0.000000000<br>
0.000000000 0.000000000 5.328569075<br>
ATOMIC_POSITIONS {crystal}<br>
C 0.481112321 1.128944752 0.517391300<br>
C 0.814471461 0.795556146 0.517391309<br>
K_POINTS<br>
7<br>
0.0000000 0.0000000 0.0000000 0.1250000<br>
0.0000000 0.2932100 0.0000000 0.2500000<br>
0.0000000 -0.5864199 0.0000000 0.1250000<br>
0.2539273 0.1466050 0.0000000 0.5000000<br>
0.2539273 0.4398150 0.0000000 0.5000000<br>
-0.5078546 -0.2932100 0.0000000 0.2500000<br>
-0.5078546 0.0000000 0.0000000 0.2500000</font></div>
<div> </div>
<div> </div>
<div><font size="2">(<strong>ph.in</strong>)</font></div>
<div><font size="2">phonons of AuC<br>
&inputph<br>
tr2_ph=1.0d-12,<br>
ldisp=.true.,<br>
nq1=4, nq2=4, nq3=1<br>
amass(1)= 12.0107<br>
prefix='AuC',<br>
outdir='./'<br>
fildyn='AuC.dyn',<br>
/<br>
</font></div>
<div> </div>
<div><font size="2">
</font>
<div>
<div><font size="2"><font size="2">--</font></font></div>
<div>
<div><font size="2"><font face="Arial" size="2">Yu-Han Ho</font></font></div>
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