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.
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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
_______________________________________________________________________________
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 list [email protected]
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