[Pw_forum] Questions about Thermal properties calculation

[Eyvaz Isaev]

Dear Wang,

> avoid the discontiniuty by adding  "lsym = .true." in prefix.bands.in

I never used bands.x or bands.in, so, I belive you are right. 
The only doubt is that in the case band structure calculations turning on the lsym=.true. option band.f90 calls sym_band.f90 which reads eigenfunctions and makes intensive symmerty calculations. 

If this takes place for phonon dispersion relations, too - so nice. 
If not?

Bests,
Eyvaz.



--- On Sun, 8/9/09, xirainbow <nkxirainbow at gmail.com> wrote:

> From: xirainbow <nkxirainbow at gmail.com>
> Subject: Re: [Pw_forum] Questions about Thermal properties calculation
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Sunday, August 9, 2009, 6:39 PM
> Dear Eyvas
> lsaev:
> 
> >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.
>  
> I know QE makes a good job：）
> When I deal with electronic band, I can
> avoid the discontiniuty by adding  "lsym = .true." in prefix.bands.in
> file.
> 
> I think phonon dispersion does take this privilage.  :
> ）
> 
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China 
>