[Pw_forum] phonon dispersion for graphene

[Elie Moujaes]

Thanks very much for your reply. What if I want to plot the graph of frequency versus the wavevector K specifying the Gamma, K and M points..Can one do this in one go or does he have to calculate the frequencies for each of the points separately and then connect them.

 

N.B: I was trying to use ldisp=true and provide an nq1 x nq2 x nq3 grid and I got the previous error. Any examples dealing with this?

 

 

Thanks

 

Elie Mouaes

University of Nottingham

NG7 2RD

UK
 
> Date: Wed, 31 Mar 2010 17:16:57 +0200
> From: nnlinh at sissa.it
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] phonon dispersion for graphene
> 
> Your input file lacks the points where you want to calculate phonon 
> dispersion (Gamma, X, ...)
> So, you should see in example02 for reference of phonon input file
> 
> Good luck
> Linh
> 
> Elie Moujaes wrote:
> > Sear PWSCF users,
> > 
> > I am calculating the phonon dispersion for graphene. I did the scf 
> > calculations then when I am running the ph.x command, I always get the 
> > error:
> > 
> > 
> >
> > Program PHONON v.4.1.2 starts ...
> > Today is 31Mar2010 at 12: 1:50
> >
> > Ultrasoft (Vanderbilt) Pseudopotentials
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > from phq_readin : error # 1
> > reading inputph namelist
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > stopping ...
> > 
> >
> > 
> >
> > which means that something is wrong in the input. But I could not fins 
> > any mistake in the input file...Can anyone please check it for me? My 
> > input is:
> >
> > 
> >
> > 
> >
> > 
> >
> > &inputph
> >
> > tr2_ph=1.0d-14,
> >
> > prefix='ph mono graphene',
> >
> > ldisp=.true.,
> >
> > nq1=28, nq2=28, nq3=1,
> >
> > amass(1)=12.00000,
> >
> > outdir='/tmp/results_MOUJAES/',
> >
> > fildyn='phmgraphene.dyn'
> >
> > /
> >
> > 
> >
> > Thanks
> >
> > 
> >
> > Elie Moujaes
> >
> > University of Nottingham
> >
> > NG7 2RD
> >
> > UK
> >
> > 
> >
> > 
> >
> >
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> 
> 
> -- 
> -----------------------------------------------------
> Nguyen Ngoc Linh, PhD Student
> c/o: SISSA & CNR-INFM Democritos,
> via Beirut 2-4, 34014 Trieste (Italy)
> email: nnlinh at sissa.it
> phone: +39 04 03787 319
> skype: ngoclinh84phys
> -----------------------------------------------------
> "The physics is theoretical but the fun is real"
> 
> 
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