[Pw_forum] Questions about Thermal properties calculation

[Eyvaz Isaev]

Hi,

--- On Sun, 8/9/09, xirainbow <nkxirainbow at gmail.com> wrote:
 
>  as for my third question : the attached picture can
> explain.
>  
> It seems that QE does not arrange phonon eigenvalue according to their 
> symmetry.  You can deal with it by hand. For example, you can
> re-draw the picture in origin or gunplot:)

QE makes a good job and discontiniuties in the figure can be avoided using more q-points (as it was pointed out in my previous e-mail). I do not think origin or gnuplot will help without extra effort. Even using option "smooth" in gnuplot may give worse result.

Bests,
Eyvaz.

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