<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=big5">
<META content="MSHTML 6.00.2900.3698" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<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><FONT size=2></FONT> </DIV>
<DIV><SPAN class=Apple-style-span
style="WORD-SPACING: 0px; FONT: 16px arial, verdana, helvetica, sans-serif; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; orphans: 2; widows: 2; webkit-border-horizontal-spacing: 0px; webkit-border-vertical-spacing: 0px; webkit-text-decorations-in-effect: none; webkit-text-size-adjust: auto; webkit-text-stroke-width: 0px"><SPAN
class=Apple-style-span style="FONT-SIZE: 12px"><FONT face=·s²Ó©úÅé size=2>ref:
</FONT><A id=ddJrnl
style="BORDER-TOP-WIDTH: 0px; BORDER-LEFT-WIDTH: 0px; BORDER-BOTTOM-WIDTH: 0px; COLOR: rgb(1,86,170); BORDER-RIGHT-WIDTH: 0px; TEXT-DECORATION: none; box-sizing: border-box"
href="http://www.sciencedirect.com/science/journal/03701573"><FONT
color=#000000><STRONG>Physics Reports</STRONG></FONT></A><A
style="BORDER-TOP-WIDTH: 0px; BORDER-LEFT-WIDTH: 0px; BORDER-BOTTOM-WIDTH: 0px; COLOR: rgb(1,86,170); BORDER-RIGHT-WIDTH: 0px; TEXT-DECORATION: none; box-sizing: border-box"
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
href="http://imageshack.us/photo/my-images/853/c2phdosvc1.jpg/">http://imageshack.us/photo/my-images/853/c2phdosvc1.jpg/</A></FONT></DIV>
<DIV><FONT size=2></FONT> </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
href="http://imageshack.us/photo/my-images/851/c2phdosvc3.jpg/">http://imageshack.us/photo/my-images/851/c2phdosvc3.jpg/</A></FONT></DIV>
<DIV><FONT size=2></FONT> </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><FONT size=2></FONT> </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><FONT size=2></FONT> </DIV>
<DIV><FONT size=2></FONT> </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><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>
<DIV><SPAN class=Apple-style-span
style="WORD-SPACING: 0px; FONT: medium 'Times New Roman'; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; orphans: 2; widows: 2; webkit-border-horizontal-spacing: 0px; webkit-border-vertical-spacing: 0px; webkit-text-decorations-in-effect: none; webkit-text-size-adjust: auto; webkit-text-stroke-width: 0px"><SPAN
class=Apple-style-span
style="FONT-SIZE: 12px; COLOR: rgb(0,0,51); LINE-HEIGHT: 24px; FONT-FAMILY: Arial, Helvetica, sans-serif"><FONT
size=2>Institute of Atomic and Molecular Sciences(IAMS),
</FONT></SPAN></SPAN><SPAN class=Apple-style-span
style="WORD-SPACING: 0px; FONT: medium 'Times New Roman'; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; orphans: 2; widows: 2; webkit-border-horizontal-spacing: 0px; webkit-border-vertical-spacing: 0px; webkit-text-decorations-in-effect: none; webkit-text-size-adjust: auto; webkit-text-stroke-width: 0px"><SPAN
class=Apple-style-span
style="FONT-SIZE: 12px; COLOR: rgb(0,0,51); LINE-HEIGHT: 24px; FONT-FAMILY: Arial, Helvetica, sans-serif"><FONT
size=2>lab503</FONT></SPAN></SPAN></DIV>
<DIV><SPAN class=Apple-style-span
style="WORD-SPACING: 0px; FONT: medium 'Times New Roman'; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; orphans: 2; widows: 2; webkit-border-horizontal-spacing: 0px; webkit-border-vertical-spacing: 0px; webkit-text-decorations-in-effect: none; webkit-text-size-adjust: auto; webkit-text-stroke-width: 0px"><SPAN
class=Apple-style-span
style="FONT-SIZE: 12px; COLOR: rgb(0,0,51); LINE-HEIGHT: 24px; FONT-FAMILY: Arial, Helvetica, sans-serif"><FONT
size=2>No. 1, Roosevelt Rd., Sec. 4, Taipei, 10617,
Taiwan</FONT></SPAN></SPAN></DIV>
<DIV><SPAN class=Apple-style-span
style="WORD-SPACING: 0px; FONT: medium 'Times New Roman'; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; orphans: 2; widows: 2; webkit-border-horizontal-spacing: 0px; webkit-border-vertical-spacing: 0px; webkit-text-decorations-in-effect: none; webkit-text-size-adjust: auto; webkit-text-stroke-width: 0px"><SPAN
class=Apple-style-span
style="FONT-SIZE: 12px; COLOR: rgb(0,0,51); LINE-HEIGHT: 24px; FONT-FAMILY: Arial, Helvetica, sans-serif"><FONT
size=2><SPAN class=Apple-style-span
style="WORD-SPACING: 0px; FONT: medium 'Times New Roman'; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; orphans: 2; widows: 2; webkit-border-horizontal-spacing: 0px; webkit-border-vertical-spacing: 0px; webkit-text-decorations-in-effect: none; webkit-text-size-adjust: auto; webkit-text-stroke-width: 0px"><SPAN
class=Apple-style-span
style="FONT-SIZE: 12px; COLOR: rgb(0,0,51); LINE-HEIGHT: 24px; FONT-FAMILY: Arial, Helvetica, sans-serif">Tel:
886-2-2362-0212</SPAN></SPAN></FONT></SPAN></SPAN></DIV></DIV></DIV></DIV></DIV>
<DIV><BR></DIV></FONT></BODY></HTML>