[Pw_forum] sorting phonon bands based on symmetry/eigenvectors

[Miguel Martínez]

Dear Derek,

I recently discovered that plotband.x is also able to plot phonon bands
as well as band structures. Just set all the references to 0. In any
case, if you have the IFC you shouldn't have issues distinguishing
crossing from anticrossing. Adding more points to the dispersion bands
is almost free, after all. At least it is in the smallish systems I've
done phonon calculations for.

Regards,

Miguel

On Mon, 07 Dec 2009 13:42:50 -0500 Derek Stewart
<stewart at cnf.cornell.edu> wrote:
> Hi everyone,
> 
> I was wondering if anyone has written a script or program to sort the 
> phonon frequencies based on their band index or branch.  This would
> be very helpful for both plotting and post-analysis.  Currently when
> you use matdyn for a given set of q-vectors, it prints out the phonon 
> frequencies in order from lowest to highest.  However, this does not 
> take into account the possibility of band crossings which can lead to 
> changes in the order of the bands.  Matdyn also prints out the 
> eigenvectors for the phonons so it should be possible to analyze this 
> and then sort them.   If someone has already addressed this issue, I 
> would be very interested in any tools that can handle this.
> 
> Thanks,
> 
> Derek
> 
> ################################
> Derek Stewart, Ph. D.
> Senior Research Associate
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> 
> 
> 
> 
> Stefano Baroni wrote:
> > answering this post would require some data mining !
> > Could you please post an intelligible message, indicating the topic
> > in the "subject" header and your name and affiliation isomewhere in
> > the text? Thanks - SB
> >
> > On Dec 5, 2009, at 1:16 PM, Q.J.Wang wrote:
> >
> >> Dear Lorenzo Paulatto:
> >>
> >> >   1. Re: about relax in electric field (Lorenzo Paulatto)
> >> >   2. Re: Pw_forum Digest, Vol 29, Issue 68 (Johnson, D. Ray)
> >> >   3. Calculation of projected density of states for
> >> > individual atoms in chain (Dimpy Sharma)
> >> >   4. Re: Calculation of projected density of states for
> >> > individual atoms in chain (Lorenzo Paulatto)
> >> >   5. cp.x code (Jiri Houska)
> >> >   6. Re: cp.x code (Paolo Giannozzi)
> >> >   7. Trouble with parallel running ld1.x (Pavel A. Akulov)
> >> >
> >>     
> >
> > + tons of garbage ...
> >
> >
> >
> >
> > ---
> > Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -
> > Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528
> > (fax) / stefanobaroni (skype)
> >
> > La morale est une logique de l'action comme la logique est une
> > morale de la pensée - Jean Piaget
> >
> > Please, if possible, don't  send me MS Word or PowerPoint
> > attachments Why? See:
> > http://www.gnu.org/philosophy/no-word-attachments.html
> >
> >
> >
> >
> >
> >
> >
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-- 
----------------------------------------
Miguel Martínez Canales
   Condensed Matter Physics Dpt.
   UPV/EHU
   Faculty of Science and Technology
   Apdo. 644
   48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326
----------------------------------------

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