[Pw_forum] jagged phonon dispersion in graphene

[Eyvaz Isaev]

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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