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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