[Pw_forum] Questions about Thermal properties calculation

[xirainbow]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090809/bc9e60a8/attachment.html>