Dear Stefano
Thank you for your reply, but I do not understand what’s you meaning in the
last letter.
What I want to know is that when the lattice structure of GaAs (fcc) is
different from the simulation cell (sc, ibrav =1 in my calculations), the
coordinates of high symmetry points in Brillioun zone of which lattice
structure (fcc or those of sc) I should specify in the PWscf input file?
I am not familiar with this issue, but it is important for my study. Thank you
for your patience.
Regards
Evan
USC, China
At 2016-10-31 14:32:53, "Stefano de Gironcoli" <degir...@sissa.it> wrote:
The one you are using: ibrav=1.
Do not expect to see a band structure similar to the usual one tho
stefano
(sent from my phone)
On 31 Oct 2016, at 03:03, evan <ewa...@126.com> wrote:
Dear Stefano and Andrew
Thank you for your kind replies. Let me ask a more general question which I
think about.
I want to calculate the band structure of GaAs (FCC structure) in a simple
cubic lattice cell with eight atoms (ibrav =1). If I specify the k points in
units of 2pi/a (K_POINTS tpiba_b), the high symmetry points in Brillioun zone
of which cell I should specify in the input file, FCC (ibrav =2) or those of SC
(ibrav=1) lattice structure?
If I specify the k points in in crystal coordinates(K_POINTS crystal_b), then
of which cell I should specify the k points in the input files, FCC or SC
lattice structure.
Thank you in advance.
Regards
Evan
USC, China
At 2016-10-30 02:17:33, "stefano de gironcoli" <degir...@sissa.it> wrote:
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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