[QE-users] Inquiry on Suitable Q-Points for Phonon-Dispersion Calculation in Triclinic System

[Elham Rezaee]

Dear Users,

I have successfully completed the band structure calculations for my triclinic system using the following high symmetry points:

K_POINTS crystal_b
11
0 -0.5 0 10
0 0 0 10
0.5 0 0 0
0.5 -0.5 0 14
0 0 0 14
-0.5 0 0.5 0
-0.5 -0.5 0.5 17
0 0 0 10
0 0 0.5 0
0 -0.5 0.5 14
0 0 0 0

Upon plotting the phonon dispersion using these points, I noticed that the zero point is slightly shifted away from Gamma, instead of being exactly at Gamma.

Having successfully completed the electron-phonon calculations using ph.x code, I am now preparing to perform phonon-dispersion calculations with matdyn.x. My question is whether I should use the same high symmetry points for the phonon-dispersion calculations, or if different q-points are required to correct this issue.

Thank you for any guidance you can provide.

Best regards,

Elham Rezaee
PhD Student
University of New Brunswick, Canada
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