Dear Evan,
GaAS structure is zincblend (2 atoms per cell). its X point is
indeed 2pi/a(1,0,0).
if you choose to compute GaAs in a SC cell (8 atoms pr cell) then
that point is indeed equivalent to Gamma. The zone boundary of the SC
cell is pi/a(1,0,0) but this of course does not correspond to the X
point of the zincblend structure.
HTH
stefano
On 29/10/2016 16:00, evan wrote:
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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