[Pw_forum] Caculation of Graphene's phonon dispersion and pdos

[GAO Zhe]

According to my experience, phonon calculation is very sensitive to the groud state. Therefore, a strict relax (by pw.x) is required before using ph.x, for example, higher cut-off, more k-points and smaller threshold.

--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-05-26 17:15:53，yhho <yhho at pub.iams.sinica.edu.tw> wrote:

Deae all,
I'm trying to do thephonon dispersion calaulation of Graphene.
Although the jobs have done sucessfully, the result are not great.
I think it may be coused by the wrong setting of myq2r.in ormatdyn.in.
But some of terms in thoese input file are unfamiliar to me.
Please give me some suggestions about setting them. Thanks.
 
<ph.in>
phonons of AuC
 &inputph
  tr2_ph=1.0d-14,
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
  amass(1)= 12.0107
  prefix='AuC',
  outdir='./'
  fildyn='AuC.dyn',
 /

<q2r.in>
&input fildyn='AuC.dyn', zasr='crystal', flfrc='AuC444.fc' /
 
<matdyn.in>
 &input
    asr='simple',  amass(1)=12.0107,
    flfrc='AuC444.fc', flfrq='AuC.freq'
 /
   13
  0.00000000  0.00000000  0.00000000    1
  0.00000000  0.12500000  0.00000000    2
  0.00000000  0.25000000  0.00000000    3
  0.00000000  0.37500000  0.00000000    4
  0.00000000  0.50000000  0.00000000    5
  0.08333250  0.45833250  0.00000000    6
  0.16666500  0.41666500  0.00000000    7
  0.24999750  0.37499750  0.00000000    8
  0.33333000  0.33333000  0.00000000    9
  0.24999750  0.24999750  0.00000000   10
  0.16666500  0.16666500  0.00000000   11
  0.08333250  0.08333250  0.00000000   12
  0.00000000  0.00000000  0.00000000   13

Otherwise, I have another question about the last part of matdyn.in.
Does that mean the points such as gamma, M, K ,gamma?
I'm not sure about that...
Thanks a lot.
 
Best regarts,
 
Yu Han Ho
 
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