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Dear Ashkan,<br>
<br>
In general it would also help to see your input file for the
band-structure calculation.<br>
I have however two remarks which could help:<br>
<br>
1. if you want to calculate the electronic structure of an isolated
monolayer of MoS2<br>
(as your input file suggests) then you don't need any k points along
z. You can reduce<br>
the k-point grid in the self-consistent calculation to 12x12x1.<br>
2. I think the coordinates you give do not correspond to any K point
in the BZ, but I<br>
could be wrong.<br>
(2/3,-1/3,0) would be correct, or (1/3,1/3,0).<br>
<br>
I always use XCrysDen to find the correct k points. Just load your
structure and use<br>
the k-path selection tool.<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 06/10/2015 12:08 AM, ashkan shekaari
wrote:<br>
</div>
<blockquote
cite="mid:CAGchC0u4NDDgauJvLaPyCEVLfOBPq9udqq4wduGCnqff9dsjfQ@mail.gmail.com"
type="cite">
<p dir="ltr">Dear all<br>
Why I can not obtain the true band structure?<br>
I mean I can not obtain the max of valence and min of conduction
bands at K. Why?<br>
The band and <a moz-do-not-send="true" href="http://scf.in">scf.in</a>
are enclosed.<br>
I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.</p>
<p dir="ltr">Best Regards<br>
Ashkan Shekaari<br>
Independent Condensed-Matter Researcher / Programmer<br>
Tehran, Iran<br>
Tell: +98 933 459 7122 ; +98 921 346 7384<br>
Website: <a moz-do-not-send="true"
href="http://fizx.blogfa.com">http://fizx.blogfa.com</a></p>
<br>
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<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris
Tel: +33 (0) 1 442 77204
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@impmc.upmc.fr">Thomas.Brumme@impmc.upmc.fr</a></pre>
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