[Pw_forum] problems with band structure calculations for SiC between ibrav 2 and ibrav 0

[Tram Bui]

Dear QE users,

    I did a band structure calculation for bulk 3C-SiC (zincblend
structure) using ibrav=2, and using high K_points of FCC's BZ including :K,
gamma, X, L, U and W. I got a good band structure with indirect band gap
from gamma to X point (which agree well with literature).

    However, I did the same calculation process using ibrav=0 to confirm my
band structure, now I used k-point path of simple cubic BZ including :
X,M,R, and gamma points. But my band structure do not seem to be correct.

   I have attached the input files and the plots of band structure for two
cases here for your review. Please let me know what I did wrong. If you
need more information, please also let me know. I really look forward for
any suggestion you can give me.

Best regards,

Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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