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Dear Elio,<br>
<br>
it seems to me that your atomic coordinates make no sense. <br>
There are 15 Ang of vacuum between the plane of Mo and S atoms!! <br>
In addition, the inplane coordinates do not respect the symmetry of
the system.<br>
<br>
As Aron Szabo suggested already some time ago, it is not needed to
sample the vertical direction with 7 k-points if your are studying a
monolayer.<br>
More in-plane k-points might be needed instead.<br>
<br>
Hope this helps!<br>
<br>
Kind regards,<br>
Marco Gibertini<br>
<br>
<div class="moz-cite-prefix">On 07/02/2015 12:48 AM, Elio Physics
wrote:<br>
</div>
<blockquote cite="mid:BLU179-W81C16F72F3FA16569F323EAA80@phx.gbl"
type="cite">
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<div dir="ltr">Dear all,
<div><br>
</div>
<div>I have been trying for quite some time now to reproduce
electronic bands of a monolayer of MoS2 bands, but in vain.
The bands I am getting are kind of "wiggly". Anyone can help
me on this matter. the bands ' figure is attached and the
.WIN input file is:</div>
<div><br>
</div>
<div>
<div> num_wann = 11</div>
<div> num_iter=300</div>
<div>! SYSTEM</div>
<div>exclude_bands:1,2</div>
<div>search_shells=20</div>
<div><br>
</div>
<div>begin unit_cell_cart</div>
<div>bohr</div>
<div>6.0756016508 0.0003917262 0.0000000000</div>
<div>-3.0374615776 5.2613166712 0.0000000000</div>
<div>0.0000000000 0.0000000000 57.9146940176</div>
<div>end unit_cell_cart</div>
<div><br>
</div>
<div>begin atoms_frac</div>
<div>Mo 0.232815941 0.667313843 0.249637447</div>
<div>S 0.756568434 0.364728921 -0.264806724</div>
<div>S 0.756568571 0.364729538 0.764066183</div>
<div>end atoms_frac</div>
<div><br>
</div>
<div>begin Projections</div>
<div>Mo:d</div>
<div>S:p</div>
<div>end Projections</div>
<div><br>
</div>
<div><br>
</div>
<div>begin kpoint_path</div>
<div>G 0.000000 0.000000 0.000000 M 0.3333333 0.3333333
0.0000000</div>
<div>M 0.3333333 0.3333333 0.0000000 K 0.5000000 0.0000000
0.0000000</div>
<div>K 0.5000000 0.0000000 0.0000000 G 0.0000000 0.0000000
0.000000</div>
<div>end kpoint_path</div>
<div><br>
</div>
<div><br>
</div>
<div>! KPOINTS</div>
<div><br>
</div>
<div>mp_grid : 7 7 7</div>
<div>begin kpoints</div>
<div> 0.00000000 0.00000000 0.00000000 2.915452e-03</div>
<div> 0.00000000 0.00000000 0.14285714 2.915452e-03</div>
<div> 0.00000000 0.00000000 0.28571429 2.915452e-03</div>
<div> 0.00000000 0.00000000 0.42857143 2.915452e-03</div>
<div> 0.00000000 0.00000000 0.57142857 2.915452e-03</div>
<div> 0.00000000 0.00000000 0.71428571 2.915452e-03</div>
<div> 0.00000000 0.00000000 0.85714286 2.915452e-03</div>
<div> 0.00000000 0.14285714 0.00000000 2.915452e-03</div>
<div> 0.00000000 0.14285714 0.14285714 2.915452e-03</div>
</div>
<div>.</div>
<div>.</div>
<div>..</div>
<div>....etc.</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
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</pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
****
Marco Gibertini
****************************************
Post-doctoral Research Scientist
Theory and Simulation of Materials
École Polytechnique Fédérale de Lausanne</pre>
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