>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_abu...@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@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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