[QE-users] How to calculate dynamical matrices along the high symmetry path without using any crystal symmetry

Shneha Biswas shnehabiswas at students.iisertirupati.ac.in
Sat Apr 20 08:00:34 CEST 2024


Dear all,
            I hope this mail finds you well.  I am writing to seek guidance
on how to calculate the dynamical matrix along a high symmetry path without
utilizing any symmetry constraints in Quantum Espresso.

  After running ph.x using the symmetry of the crystal I am getting only 7
q points in the irreducible  Brillouin zone, where the dynamical matrix is
calculated. I am working on a project where I need  dynamical matrices on
equally spaced points along the high symmetry path.Could you please guide
me how to calculate dynamical matrices  along the high symmetry path
without using any crystal symmetry ?

Thank you in advance for the assistance. I look forward to hearing from you
soon.

Regards,
Shneha
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