[Pw_forum] wrong representation

[Sridhar Sadasivam]

>From release notes:
Fixed in 5.0.3 version:
[...]
   * PHonon: restart with convt=.true. was not working with PAW
   * PHonon: in matdyn.x, displacement patterns were no longer correct
     if eigenvectors of the dynamical matrix were also written to file
   * PHonon: compatibility with files produced by previous releases
     was broken if pools were used
   * VERY NASTY PHonon bug: symmetry Sq=-q+G introduced in v.5.0.2
     could lead to bad phonons in some cases and has been disabled
   * PHonon: effective charges eu + PAW were not accurate with pools;
     effective charges eu + US PP + spin-orbit nonmagnetic were not
     working in parallel.

Seems like 5.0.2 has some nasty bug in the phonon module. I don't know if
this is the problem but I would suggest trying out the latest version 5.1
or at least 5.0.3.
Sridhar
Graduate Student
Purdue University

On Sun, Oct 19, 2014 at 5:41 AM, Alwaleed Adllan <waleed_abusin at hotmail.com>
wrote:

> Dear quantum espresso users
>
> I am running Phonon calculation for BaF2 324 atoms simple cubic
>  supercell. I got the following  error
>    "Error in routine set_irr_sym_new (8122):
>       wrong representation"
>  using quantum espresso-5.0.2
>
>  the same calculation is running for scf without any error
>  Regards
>
> Alwaleed Ahmed Adllan
>
>
> *Technical Operations Manager Sudan Center for HPC and Grid Computing *
> *Africa City of Technology*
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141019/727f7237/attachment.html>