<p dir="ltr">Evan, </p>
<p dir="ltr">Specifying the k points to form a path between high symmetry points for the band structure plots is supported when ibrav != 0. I Can't remember exactly what version this was added but I can verify that it's in QE 5.3+. By default when using this style of k_points input this convention is followed:<br>
<a href="https://arxiv.org/abs/1004.2974">https://arxiv.org/abs/1004.2974</a></p>
<p dir="ltr">For example..</p>
<p dir="ltr">K_POINTS {crystal_b}<br>
5<br>
gG 8<br>
X 8<br>
R 8<br>
M 0</p>
<p dir="ltr">I'm not sure if K,W, or L is supported in this style of input for ibrav=1. With Ibrav=2 (fcc) I know they are supported for this style. </p>
<p dir="ltr">The coordinate of X in reciprocal space depends on how you define your reciprocal lattice vectors. Using ibrav!=0 defines the reciprocal lattice vectors which are listed in the pw.x input documentation. </p>
<p dir="ltr">Also I noticed in your input you have occupations="tetrahedra". From the pw.x documentation..</p>
<p dir="ltr">"especially suited for calculation of DOS<br>
(see P.E. Bloechl, PRB 49, 16223 (1994)).<br>
Requires uniform grid of k-points,<br>
automatically generated (see below).<br>
Not suitable (because not variational) for<br>
force/optimization/dynamics calculations."</p>
<p dir="ltr">The path between high symmetry points is not a grid. I'm not sure what effect using occupations="tetrahedra" would have on k points in a path but I'm not sure if it's appropriate for a band structure calculation.</p>
<p dir="ltr">Regards,</p>
<p dir="ltr">Andrew Supka<br>
Ph.D Student<br>
Science of Adv. Materials Program<br>
Central Michigan University<br>
</p>
<div class="gmail_extra"><br><div class="gmail_quote">On Oct 29, 2016 10:03 AM, "evan" <<a href="mailto:ewan26@126.com">ewan26@126.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div id="m_-8054978434715824852isForwardContent"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><p class="MsoNormal" align="left" style="line-height:12pt;background-image:initial;background-size:initial;background-origin:initial;background-clip:initial;background-position:initial;background-repeat:initial"><span lang="EN-US" style="font-size:12pt;font-family:Cambria,serif">Hello,
everyone<u></u><u></u></span></p><p class="MsoNormal" style="line-height:12.0pt"><span lang="EN-US" style="font-size:12pt;font-family:Cambria,serif;background-image:initial;background-size:initial;background-origin:initial;background-clip:initial;background-position:initial;background-repeat:initial">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 lang="EN-US" style="font-size:12pt;font-family:Cambria,serif">The input files
and results are attached, you can show what is wrong in the input file.</span><span lang="EN-US" style="font-size:12pt;font-family:Cambria,serif;background-image:initial;background-size:initial;background-origin:initial;background-clip:initial;background-position:initial;background-repeat:initial"><u></u><u></u></span></p><p class="MsoNormal" align="left" style="line-height:12pt;background-image:initial;background-size:initial;background-origin:initial;background-clip:initial;background-position:initial;background-repeat:initial"><span lang="EN-US" style="font-size:12pt;font-family:Cambria,serif">Your
suggestions are appreciated.<u></u><u></u></span></p><p class="MsoNormal" align="left" style="line-height:12pt;background-image:initial;background-size:initial;background-origin:initial;background-clip:initial;background-position:initial;background-repeat:initial"><span lang="EN-US" style="font-size:12pt;font-family:Cambria,serif">Yours
sincerely<u></u><u></u></span></p><p class="MsoNormal" align="left" style="line-height:12pt;background-image:initial;background-size:initial;background-origin:initial;background-clip:initial;background-position:initial;background-repeat:initial"><span lang="EN-US" style="font-size:12pt;font-family:Cambria,serif">Evan<u></u><u></u></span></p><p class="MsoNormal">









</p><p class="MsoNormal" align="left" style="line-height:12pt;background-image:initial;background-size:initial;background-origin:initial;background-clip:initial;background-position:initial;background-repeat:initial"><span lang="EN-US" style="font-size:12pt;font-family:Cambria,serif">USC,
China</span><span lang="EN-US" style="font-size:12pt;font-family:Cambria,serif"> </span><span lang="EN-US" style="font-family:Arial,sans-serif"><u></u><u></u></span></p></div><br><br><span title="neteasefooter"><p> </p></span></div></div><br><br><span title="neteasefooter"><p> </p></span><br>______________________________<wbr>_________________<br>
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