[Pw_forum] about ploting of phonon dispersion
surender at iitk.ac.in
surender at iitk.ac.in
Sun Dec 10 18:09:06 CET 2017
Dear users
I have to calculate phonon-dispersion for my cubic system, I successfully
done my band structure calculation with these high symmetry points.
K_POINTS {crystal_b}
8
0.000 0.000 0.000 40 ! \Gamma
0.000 0.500 0.000 40 ! X
0.500 0.500 0.000 40 ! M
0.000 0.000 0.000 40 ! \Gamma
0.500 0.500 0.500 40 ! R
0.000 0.500 0.000 40 ! X
0.500 0.500 0.000 40 ! M
0.500 0.500 0.500 40 ! R
now my question is about phonon-dispersion, as I successfully completed
electron-phonon calculation by ph.x code, now I have to perform
calculation with matdyn.x for phonon-dispersion.
Is it fine to take above high symmetry points for phonon-dispersion
calculation or I have to take different q-points.
Thanks in advance
Regards
Surender
IIT Kanpur
INDIA
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