[Pw_forum] The coordinate of X-point in GaAs band structure calculation

[evan]

Hello, everyone

I calculated the band structure of GaAs in a simple cubic lattice cell (ibrav=1), I searched from the internet the coordinates of X-point in the first Brillouin zone are 2pi/a(0,0,1) or 2pi/a(1,0,0), but both results show that band gap occurs at G and X points simultaneously, it seems to me that the X is equivalent to G, can you tell me the correct X point coordinates which give me the reasonable result. The input files and results are attached, you can show what is wrong in the input file.

Your suggestions are appreciated.

Yours sincerely

Evan

USC, China 





 
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