[Q-e-developers] Bug in matdyn.f90

[Andrea Dal Corso]

In any case it affects only the phonon calculation in which the
interatomic force constants are calculated via the finite displacement
method, not the standard phonon calculation where the interatomic force
constants are calculated from the dynamical matrices. It is a recent
addition to the routine.

Andrea


On Fri, 2016-10-28 at 15:17 +0200, Paolo Giannozzi wrote:
> The only thing that is affected is the normalization of vector q. I am not
> sure  and cannot check right now, but I do not think it affects the final
> results. Paolo
> 
> Il 28/ott/2016 01:48 PM, "Nicola Marzari" <nicola.marzari at epfl.ch> ha
> scritto:
> 
> > On 28/10/2016 13:46, Nicola Marzari wrote:
> > > On 28/10/2016 06:56, Paolo Giannozzi wrote:
> > >> Thank you. The bug you mention is fixed in v6
> > >>
> > >> Paolo
> > >>
> > >
> > > Ciao Paolo,
> > >
> > >
> > > ma mi pare un bug serissimo, anche se inadvertent - o mi sbaglio?
> > >
> > > nic
> > >
> >
> > Sorry - it was meant for Paolo's eyes only...
> >
> >                         nicola
> >
> > --
> > ----------------------------------------------------------------------
> > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> > Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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> >
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Andrea Dal Corso                    Tel. 0039-040-3787428
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