[QE-users] How to obtained full dynamical matrix files in QE

[Lorenzo Paulatto]

Dear Bill,

each file can contain one or more dynamical matrices, if they are linked 
by a symmetry operation. Just scroll down.

Using q2qstar is only necessary if you did the ph calculation at a given 
q-point without symmetry, and want to recover the star

hth


afterwards.

On 28/08/2025 12:20, SPPU/05097P/2021 OYOMO BILL C wrote:
> Dear all,
> I have performed phonon calculation using the ph.x executable using a 
> 3x3x2 q-point grid. I would like to get all the 18 dynamical matrix 
> files required by an external code (phq) to obtain the 
> high-temperature phonon dispersion.
> QE outputs fewer dynamical matrix files (8) than this number because 
> it is greatly reduced by symmetry. I have turned off symmetry in my 
> SCF input file, but I have only obtained 10 dynamical matrix files, an 
> improvement by 2. How can I use the q2qstar.x executable provided in 
> the QE package to obtain all the complete q-points from the reduced 
> number of q-points? Or is there another way to get the complete files 
> for all the q-points?
> Any help with this would be much appreciated.
> Best regards,
> Bill.
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250828/887d10ea/attachment.html>