<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><p class="MsoNormal" align="left"><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">Dear Stefano </span><span lang="EN-US" style="font-size: 12pt; font-family: ËÎÌå;"><o:p></o:p></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">Thank you for your
reply, but I do not understand what¡¯s you meaning in the last letter. <o:p></o:p></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">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?<o:p></o:p></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">I am not familiar
with this issue, but it is important for my study. Thank you for your patience.</span><span lang="EN-US" style="font-size: 12pt; font-family: ËÎÌå;"><o:p></o:p></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">Regards</span><span lang="EN-US" style="font-size: 12pt; font-family: ËÎÌå;"><o:p></o:p></span></p>
<p class="MsoNormal" align="left"><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">Evan</span><span lang="EN-US" style="font-size: 12pt; font-family: ËÎÌå;"><o:p></o:p></span></p>
<span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">USC,
China</span><br><br><br><br><br><div style="position:relative;zoom:1"></div><div id="divNeteaseMailCard"></div><br>At 2016-10-31 14:32:53, "Stefano de Gironcoli" <degironc@sissa.it> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div>The one you are using: ibrav=1.</div><div id="AppleMailSignature">Do not expect to see a band structure similar to the usual one tho</div><div id="AppleMailSignature"><br>stefano <div>(sent from my phone)</div></div><div><br>On 31 Oct 2016, at 03:03, evan <<a href="mailto:ewan26@126.com">ewan26@126.com</a>> wrote:<br><br></div><blockquote type="cite"><div><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Dear Stefano
and </span><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-font-family:
Arial">Andrew</span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Thank you
for your kind replies. Let me ask a more general question which I think about.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin"> </span><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">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 </span><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">in
units of 2pi/a (K_POINTS tpiba_b), </span><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">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?</span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">If I specify
the k points in in <span style="color:red">crystal coordinates</span> </span><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">(K_POINTS
crystal_b), then of </span><span lang="EN-US" style="font-size: 12pt; font-family: Cambria, serif;">which
cell I should specify the k points in the input files, FCC or SC lattice structure.</span></p>
<p class="MsoNormal"><span style="font-family: Cambria, serif; font-size: 12pt; line-height: 1.7;">Thank you in
advance.</span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">Evan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Cambria","serif";
mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin">USC, China<o:p></o:p></span></p><div style="position:relative;zoom:1"></div><div></div><br>At 2016-10-30 02:17:33, "stefano de gironcoli" <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<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>
</div>
<blockquote cite="mid:722d3f29.2f72.15810bde114.Coremail.ewan26@126.com" type="cite">
<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial">
<div id="isForwardContent">
<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial">
<p class="MsoNormal" style="line-height: 12pt;
background-image: initial; background-attachment: initial;
background-size: initial; background-origin: initial;
background-clip: initial; background-position: initial;
background-repeat: initial;" align="left"><span 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;
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"><o:p></o:p></span></p>
<p class="MsoNormal" style="line-height: 12pt;
background-image: initial; background-attachment: initial;
background-size: initial; background-origin: initial;
background-clip: initial; background-position: initial;
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;
background-image: initial; background-attachment: initial;
background-size: initial; background-origin: initial;
background-clip: initial; background-position: initial;
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>
<p class="MsoNormal" style="line-height: 12pt;
background-image: initial; background-attachment: initial;
background-size: initial; background-origin: initial;
background-clip: initial; background-position: initial;
background-repeat: initial;" align="left"><span style="font-size: 12pt; font-family: Cambria, serif;" lang="EN-US">Evan<o:p></o:p></span></p>
<p class="MsoNormal">
</p>
<p class="MsoNormal" style="line-height: 12pt;
background-image: initial; background-attachment: initial;
background-size: initial; background-origin: initial;
background-clip: initial; background-position: initial;
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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