[Pw_forum] How to define K-Points for bands calculation of alpha quartz

Santhosh Ragan ragansanthosh at gmail.com
Thu Jan 28 20:59:28 CET 2016


I am simulating alpha quartz . When i tried to calculate band structure i
need to define its k point values. As we know that alpha quartz falls
under  P3221 and trigonal structure. When i tried finding the k points
brillouin zone values for the above said structure i came to know from
wikepedia that trigonal structure of alpha quartz is represented
by trapezohedral structure. But i couldn't find k points value to calculate
band structure for both trigonal and trapezohedral. Any one could you
kindly help me in this regard?

*How to define K-Points for bands calculation of alpha quartz in quantum
espresso package? *

Thanks and Regards
Santhosh
M.Tech - IIT H
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