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<div class="moz-cite-prefix">Dear Evan,<br>
GaAS structure is zincblend (2 atoms per cell). its X point is
indeed 2pi/a(1,0,0).<br>
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.<br>
HTH<br>
stefano<br>
<br>
On 29/10/2016 16:00, evan wrote:<br>
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<blockquote
cite="mid:722d3f29.2f72.15810bde114.Coremail.ewan26@126.com"
type="cite">
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<p class="MsoNormal" style="line-height: 12pt;
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style="font-size: 12pt; font-family: Cambria, serif;"
lang="EN-US">Hello,
everyone<o:p></o:p></span></p>
<p class="MsoNormal" style="line-height:12.0pt"><span
style="font-size: 12pt; font-family: Cambria, serif;
background-image: initial; background-attachment:
initial; background-size: initial; background-origin:
initial; background-clip: initial; background-position:
initial; background-repeat: initial;" lang="EN-US">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. </span><span style="font-size: 12pt;
font-family: Cambria, serif;" lang="EN-US">The input
files
and results are attached, you can show what is wrong in
the input file.</span><span style="font-size: 12pt;
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initial; background-origin: initial; background-clip:
initial; background-position: initial;
background-repeat: initial;" lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal" style="line-height: 12pt;
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background-repeat: initial;" align="left"><span
style="font-size: 12pt; font-family: Cambria, serif;"
lang="EN-US">Your
suggestions are appreciated.<o:p></o:p></span></p>
<p class="MsoNormal" style="line-height: 12pt;
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background-repeat: initial;" align="left"><span
style="font-size: 12pt; font-family: Cambria, serif;"
lang="EN-US">Yours
sincerely<o:p></o:p></span></p>
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style="font-size: 12pt; font-family: Cambria, serif;"
lang="EN-US">Evan<o:p></o:p></span></p>
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background-repeat: initial;" align="left"><span
style="font-size: 12pt; font-family: Cambria, serif;"
lang="EN-US">USC,
China</span><span style="font-size: 12pt; font-family:
Cambria, serif;" lang="EN-US"> </span><span
style="font-family: Arial, sans-serif;" lang="EN-US"><o:p></o:p></span></p>
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