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

[Buongiorno Nardelli, Marco]

Yes, it does not affect the final results.
marco

Marco Buongiorno Nardelli, PhD
University Distinguished Research Professor
Physics, Chemistry and
iARTA, Initiative for Advanced Research in Technology and the Arts
University of North Texas
http://ermes.unt.edu
http://www.materialssoundmusic.com














On Oct 28, 2016, at 9:03 AM, Andrea Dal Corso <dalcorso at sissa.it<mailto:dalcorso at sissa.it>> wrote:

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<mailto: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

--
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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