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

[stefano de gironcoli]

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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