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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120524/02340d8c/attachment.htm
