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<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="">_______________________________________________
Wannier mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a>
</pre>
</blockquote>
You should use a denser k point grid in the x-y plane, but you don't
need more than one point in the z direction, since the third lattice
vector is quite large. Try a 15x15x1 MP grid (both in the scf
calculation and in Wannier90). Make sure that the electronic
calculation converged correctly, and do a band structure calculation
with pw.x, to see whether these wiggly bands are the results of
Wannier90 or the DFT calculation. And are you using exactly 13
bands? If not, then you should also exclude those bands above 13.
And check for the convergence of the Wannier functions' spreads.
Normally it should be around 2-3 Angstrom per function even in the
first step, and it should decrease quickly below 2 A with these
projections. But I think this error is probably the result of a
non-converged scf simulation. You could also try to increase the
number of bands in the scf simulation, because depending on the
algorithm the highest bands might be inaccurate. Then just exclude
those bands in the .win file.<br>
<br>
Best,<br>
Aron<br>
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