[Q-e-developers] bug in phonon code?

[Paolo Giannozzi]

On Thu, 2012-12-20 at 17:29 +0100, Giovanni Pizzi wrote:

> * the first of the two problems (i.e. the code stopping with Error in 
> routine set_irr_sym (1422): wrong representation) seems to have been 
> corrected in the most recent SVN, that doesn't stop anymore. Maybe 
> someone can confirm that modifications to the code in this direction 
> have been done.

from Doc/release-notes:
...
Fixed in 5.0.2 version:
...
   * PH: bug in symmetrization in some special cases (supercells of
graphene)
   * PH: bug in restart when the code stops during self consistency
   * PH: ph.x with images wasn't working any longer 
   * PH: electron_phonon='simple' wasn't working together with
ldisp=.true.
   * PH: images with a single q point were not collecting properly the
files.
   * PH: grid splitting of irrep + single q point + wf_collect=.true. 
     was not working
...
I think it is the first item above

> * the problem of different phonon frequencies for the x, y, and z 
> directions remains. Just to be sure that it wasn't a problem with the 
> cluster (say I/O, communication, etc.) we have submitted again the 
> calculation for the 'tricky' q point (q #5), both with 5.0.1 and the svn 
> version. We will report back when the calculation finishes...

thank you. Please report problems in the simplest possible case.

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy