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The list of q-points are in crystal coordinates, while matdyn.x requires the list in units of 2pi/a_0. That is G-M-K-G goes form (0.0, 0.0) - (0.0, 1/sqrt(3)) - (1/3, 1/sqrt(3)) - (0.0, 0.0).<br><br>Good luck,<br>Vasse<br><br><div><hr id="stopSpelling">From: yhho@pub.iams.sinica.edu.tw<br>To: pw_forum@pwscf.org<br>Date: Thu, 16 Jun 2011 11:20:58 +0800<br>Subject: Re: [Pw_forum] graphene phonon dispersion<br><br>
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<div><font size="2">Sorry I forgot it.</font></div>
<div><font size="2">This is matdyn.in. Thank you very much.</font></div>
<div> </div>
<div><font size="2">(matdyn.in)</font> </div>
<div><font size="2">&input<br> asr='simple',
amass(1)=12.0107,<br> flfrc='AuC444.fc',
flfrq='AuC.freq'<br> /<br> 121<br> 0.00000000
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<div><font size="2">--<br></font><font size="2"></font></div><font size="2"></font>
<div><font size="2">Message: 3<br>Date: Wed, 15 Jun 2011 14:11:42 +0300<br>From:
"yccheng.nju" <<a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a>><br>Subject:
Re: [Pw_forum] graphene phonon dispersion<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Cc: yhho <<a href="mailto:yhho@pub.iams.sinica.edu.tw">yhho@pub.iams.sinica.edu.tw</a>><br>Message-ID:
<<a href="mailto:4DF8936E.7090107@gmail.com">4DF8936E.7090107@gmail.com</a>><br>Content-Type:
text/plain; charset="big5"<br><br>>Why dont you show us your input file for
matdyn.x ? I think it is due to<br>>the wrong q-point
setting.<br></font></div>
<div><font size="2">>On 15/06/11 12:28, yhho wrote:<br>> Dear all,<br>> I
have tried many different way as I saw on pw_forum<br>> but I still can't get
a good result which is similar to tthe figure<br>> from paper I
found.<br>> In this figure, red line is what I got and gray line is from
reference<br>> ref: *Physics Reports*<br>> <<a href="http://www.sciencedirect.com/science/journal/03701573%3E*Volume" target="_blank">http://www.sciencedirect.com/science/journal/03701573>*Volume</a>
409,<br>> Issue 2*<br>> <<a 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" target="_blank">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</a>>*,<br>>
March 2005, Pages 47-99*<br>> <a href="http://imageshack.us/photo/my-images/853/c2phdosvc1.jpg/" target="_blank">http://imageshack.us/photo/my-images/853/c2phdosvc1.jpg/</a><br>>
I also found another paper shows a little different phonon dispersion<br>>
figure of graphite:<br>> red line is my result and gray line is from
reference<br>> ref: *10.1103/PhysRevLett.92.075501*<br>> <a href="http://imageshack.us/photo/my-images/851/c2phdosvc3.jpg/" target="_blank">http://imageshack.us/photo/my-images/851/c2phdosvc3.jpg/</a><br>>
I have no idea to improve this<br>> because I have tried vc-relax and relax
and the structure didn't<br>> change a lot due to that.<br>> And I also
tried increasing q-points, there's no much different from<br>> the fewer
q-points results.<br>> Please give me some suggestion. Thanks very
much.<br>> *input file*<br>> *(scf.in)*<br>> &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<br>> (*ph.in*)<br>> 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>> --<br>> Yu-Han Ho<br>> Research
Assistant<br>> Institute of Atomic and Molecular Sciences(IAMS),
lab503<br>> No. 1, Roosevelt Rd., Sec. 4, Taipei, 10617, Taiwan<br>> Tel:
886-2-2362-0212<br></font></div><font size="2"></font></font></div>
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