[Pw_forum] zone boundary is not coming out correctly

[mayank gupta]

Dear User's


I am doing phonon calculation of a primitive Hexagonal system. From
symmetry analysis the zone boundary along 110 direction is at (1/2 1/2 0),
while I am getting it at (1 1 0) in our calculation. I have  taken 2x2x2 q
points for dynamical matrix calculation. The c/a ratio is about 2.30 for
this system. Is it the problem for small mesh of q point or some thing
else. Please give your comments.


Mayank

PhD
BARC
MUMBAI INDIA
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