I am simulating alpha quartz in quantum espresso package. 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?
please read the discussion given at
http://qe-forge.org/pipermail/pw_forum/2014-February/103247.html
If you have a QE input, the easiest thing to do is to use XCrysDen to visualize the BZ and select high symmetry path.
you can use Xcrysden use input data or out put data of your calculation after than select tool and slect k path selection .
also this paper useful to find k path of each structure..
Article Setyawan, W. & Curtarolo, S. High-throughput electronic band...
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