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

SPPU/05097P/2021 OYOMO BILL C billclintone44 at students.tukenya.ac.ke
Thu Aug 28 12:20:01 CEST 2025


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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