[Pw_forum] phonon dispersion for graphene

[Elie Moujaes]

Dear All,

 

I worked through example 06 but i am still getting the error which again is:

 

 

Program PHONON    v.4.1.2  starts ...
     Today is 31Mar2010 at 16:15:30 

     Ultrasoft (Vanderbilt) Pseudopotentials

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_readin : error #         1
     reading inputph namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
 

In Example 06 they do not provide X, gamma,...positions. This is the case when one wants to calculate the dispersion at one particular point where providing the nq1 x nq2 xnq3 is no more necessary..I do not know what is going wrong..Here is the input again:

 

 

inputph
  tr2_ph=1.0d-14,
  prefix='ph mono graphene',
  ldisp=.true.
  nq1=7, nq2=7, nq3=7
  amass(1)=12.00000,
  outdir='/tmp/results_MOUJAES/',
  fildyn='phmgraphene.dyn'
/

 

 
thanks
 
elie moujaes
University of Nottingham
NG7 2RD
 

 


> From: giannozz at democritos.it
> Date: Wed, 31 Mar 2010 19:52:37 +0200
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] phonon dispersion for graphene
> 
> 
> On Mar 31, 2010, at 19:40 , Elie Moujaes wrote:
> 
> > 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?
> 
> examples/example06
> 
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
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