[Pw_forum] jagged phonon dispersion in graphene

[Elie Moujaes]

Dear Prof. Isaev,

 

Thanks very much for the information.

I downloaded the attachment from one of the e-mails in the forum as a .BIN file. I am not sure though how to use it. Is it possible to explain me a bit more about this utility and how it can be used. I could not find it within the QE 4.2 package. This is why i downloaded it from forum.

 

Many thanks

 

Elie Mouajes

University of nottingham

NF7 2RD

UK 


Date: Thu, 13 May 2010 06:31:39 -0700
From: eyvaz_isaev at yahoo.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] jagged phonon dispersion in graphene






Dear Elie,

Have you tried PlotPhon utility from QE 4.2? Any troubles, please contact me.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

--- On Wed, 5/12/10, Elie Moujaes <elie.moujaes at hotmail.co.uk> wrote:


From: Elie Moujaes <elie.moujaes at hotmail.co.uk>
Subject: [Pw_forum] jagged phonon dispersion in graphene
To: pw_forum at pwscf.org
Date: Wednesday, May 12, 2010, 7:37 PM




Dear all,
 
Hope you are all doing fine.  I am computing the phono dispersion in graphene. I am using 1000 points in the matdyn.in file and I used an 8x 8 x 1 grid but I get a jagged dispersion spectrum. I tried even using a 16 x16 x1 grid but almost got the same jagged results..I am not sure why this happening. You will find attached the ps graph of the dispersion. Below are all the input files. Thanks for your help in advance.
 
SCF calculation:
 

control
    prefix='phmonog',
    calculation='scf',
    restart_mode='from_scratch',
    pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',
    outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/'
 /
 &system    
    ibrav=  4, celldm(1) =4.608737, celldm(3)=4.53666, nat=2, ntyp= 1,
    ecutwfc = 60.D0, nosym=.true.,occupations='smearing', smearing='XYZ', degauss=0.01, nelec=8
/
 &electrons
    conv_thr=1.D-8,     
    mixing_beta=0.1D0,
    mixing_mode='local-TF'
 /
ATOMIC_SPECIES
 C  12.00000  C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
 C 0.000000  0.000000 0.000000 1 1 1 
 C 0.333333  -0.33333 0.000000 1 1 1 
K_POINTS automatic
25 25 1 0 0 0 
Ph.in file:
 

Phonon dispersion for monographene
 &inputph
  tr2_ph=1.0d-12,
  prefix='phmonog',
  ldisp=.true.,
  lnscf=.true.,
  nq1=16, nq2=16, nq3=1
  amass(1)=12.00,
  outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/',
  fildyn='phmgraphene.dyn',
/
 
q2r file:
 
 &input
 fildyn = 'phmgraphene.dyn',
 zasr = 'crystal' ,
 flfrc = 'mgraph16160.fc'
/
 
matdyn.in file :
 
&input
 asr = 'crystal',
 amass(1) = 12.00 ,
 flfrc = 'mgraph16160.fc',
 flfrq = 'mgraph16160.freq',
/
1000
  0.00000000  0.00000000  0.00000000  1.000000e-03 
  0.00000000  0.00000000  0.10000000  1.000000e-03 
  0.00000000  0.00000000  0.20000000  1.000000e-03 
  0.00000000  0.00000000  0.30000000  1.000000e-03 
  0.00000000  0.00000000  0.40000000  1.000000e-03 
  0.00000000  0.00000000  0.50000000  1.000000e-03 
  0.00000000  0.00000000  0.60000000  1.000000e-03 
  0.00000000  0.00000000  0.70000000  1.000000e-03 
   .........................

 



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