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Dear Ashkan,<br>
<br>
using the k-path selection tool of XCrysDen I get the coordinates:<br>
<br>
0.000000 0.000000 0.000000 Gamma<br>
0.500000 0.000000 0.000000 M<br>
0.666666 -0.333333 0.000000 K<br>
0.000000 0.000000 0.000000 Gamma<br>
<br>
so a possible input for QE could be:<br>
<br>
K_POINTS crystal_b<br>
4<br>
0.000000 0.000000 0.000000 50<br>
0.500000 0.000000 0.000000 37<br>
0.666666 -0.333333 0.000000 75<br>
0.000000 0.000000 0.000000 1<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<br>
<div class="moz-cite-prefix">On 03/15/2016 05:43 PM, ashkan shekaari
wrote:<br>
</div>
<blockquote
cite="mid:CAGchC0vj=qBfPFMJ9m5iF_uFhm199R34_bjMUET_BaHH=H9uhg@mail.gmail.com"
type="cite">
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<p dir="ltr">Dear Thomas,<br>
Could you please tell me what is the true kpoint list on the
path gamma K M gamma?<br>
I mean the coordinates of the points gamma, K, and M inn BZ.</p>
<p dir="ltr"><br>
Best regards,<br>
Ashkan Shekaari<br>
</p>
<div class="gmail_quote">On Mar 15, 2016 1:48 PM, "Thomas Brumme"
<<a moz-do-not-send="true"
href="mailto:thomas.brumme@mpsd.mpg.de">thomas.brumme@mpsd.mpg.de</a>>
wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF"> Dear Ashkan,<br>
<br>
Have you checked that you use the right k-point list in the
band structure calculation?<br>
The K point seems to be wrong... The input file for the scf
calculation seems to be<br>
correct even if you could probably use a smaller cutoff,
which you however need to check.<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
P.S.: Please add your affiliation.<br>
<br>
<div>On 03/15/2016 07:09 AM, ashkan shekaari wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear all,
<div><br>
</div>
<div>I was trying to calculate the band structure of
monolayer MoS2 according to the input file below.
Although the resulted band structure had a band gap of
about 1.9 eV, it didn't illustrate <span
style="font-size:12.8px">a direct type band gap at K
high symmetry point in Brillouin zone. I was
wondering if something is wrong with the input
file? </span><br clear="all">
<div><br>
</div>
-- <br>
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>Thanks in advance,</div>
<div>Ashkan Shekaari<br>
</div>
<div><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
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Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: <a moz-do-not-send="true" href="mailto:Thomas.Brumme@mpsd.mpg.de" target="_blank">Thomas.Brumme@mpsd.mpg.de</a>
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Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@mpsd.mpg.de">Thomas.Brumme@mpsd.mpg.de</a>
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