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<div class="moz-cite-prefix">Dear Elio,<br>
<br>
try to exclude the bottommost two bands (that are of sulfur s
character) and use the Mo:l=2 S:l=1 projections to capture the
next 11 bands. The lowest 13 bands are not supposed to be
entangled with the higher ones, so you won't need to use the
disentanglement method at all. Also, make sure that the ab initio
calculation is converged. If it is a monolayer then you don't need
to sample the Brillouin zone along the z direction, but in the
in-plane direction I would suggest a higher, odd number of K
points, eg: 15x15x1 mesh.<br>
<br>
Best,<br>
Aron Szabo<br>
IIS, ETH Zurich<br>
<br>
On 06/01/2015 02:18 AM, Elio Physics wrote:<br>
</div>
<blockquote cite="mid:BLU179-W2DEFD88B3A705212D862DEAB60@phx.gbl"
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<div dir="ltr"><br>
<br>
<div>
<hr id="stopSpelling">From: <a class="moz-txt-link-abbreviated" href="mailto:elio-physics@live.com">elio-physics@live.com</a><br>
To: <a class="moz-txt-link-abbreviated" href="mailto:yunpengwang85@gmail.com">yunpengwang85@gmail.com</a><br>
Subject: RE: [Wannier] MoS2 bands using Wannier<br>
Date: Mon, 1 Jun 2015 03:17:47 +0300<br>
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<div dir="ltr">Dear Wang,
<div><br>
</div>
<div>I also used Mo:d and S:p as projections but i still
got the same problem.</div>
<div><br>
</div>
<div>Regards</div>
<div><br>
</div>
<div>Elio</div>
<div>University of rondonia</div>
<div>Br<br>
<br>
<div>
<hr id="ecxstopSpelling">Date: Sun, 31 May 2015 20:15:01
-0400<br>
Subject: Re: [Wannier] MoS2 bands using Wannier<br>
From: <a class="moz-txt-link-abbreviated" href="mailto:yunpengwang85@gmail.com">yunpengwang85@gmail.com</a><br>
To: <a class="moz-txt-link-abbreviated" href="mailto:elio-physics@live.com">elio-physics@live.com</a><br>
<br>
<div dir="ltr">
<div class="ecxgmail_default"
style="font-family:arial,helvetica,sans-serif;font-size:small;">The
most important part in the WIN file is the
projection. You should use some reasonable
projections. Random projections would give you
random things.<br>
</div>
</div>
<div class="ecxgmail_extra"><br>
<div class="ecxgmail_quote">On Sun, May 31, 2015 at
8:05 PM, Elio Physics <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:elio-physics@live.com"
target="_blank">elio-physics@live.com</a>></span>
wrote:<br>
<blockquote class="ecxgmail_quote"
style="border-left:1px #ccc
solid;padding-left:1ex;">
<div>
<div dir="ltr">Dear All,
<div><br>
</div>
<div>I am trying to obtain the band structure
of MoS2 using Wannier. However the bands I
am obtaining are "wiggly" and do not agree
with the band structure using first
principle calculations. I believe that the
problem lies in the "disentanglement",
projection functions parts. I tried every
combination but nothing seems to work. i
would appreciate any help in this matter.
The bands are attached to this e-mail. The
.WIN file input I am using is:</div>
<div><br>
</div>
<div>
<div>num_bands =20</div>
<div> num_wann = 11</div>
<div> num_iter = 400</div>
<div>dis_froz_max=-1.8</div>
<div>dis_win_max=8.5</div>
<div> guiding_centres=true</div>
<div><br>
</div>
<div>! SYSTEM</div>
<div><br>
</div>
<div><br>
</div>
<div>begin unit_cell_cart</div>
<div>bohr</div>
<div>5.8000000 0.0000000 0.0000000</div>
<div>-2.9000000 5.0229450 0.0000000</div>
<div>0.0000000 0.0000000 58.0000000</div>
<div>end unit_cell_cart</div>
<div><br>
</div>
<div>begin atoms_frac</div>
<div>Mo 0.222222300 0.636894700
0.250005200</div>
<div>S 0.722222300 0.348218800
-0.266580000</div>
<div>S 0.722222400 0.348219400
0.766574900</div>
<div><br>
</div>
<div>end atoms_frac</div>
<div><br>
</div>
<div>begin Projections</div>
<div>random</div>
<div>end Projections</div>
<div><br>
</div>
<div><br>
</div>
<div>begin kpoint_path</div>
<div>G 0.000000 0.000000 0.000000 X
0.3333333 0.3333333 0.0000000</div>
<div>X 0.3333333 0.3333333 0.0000000 Y
0.5000000 0.0000000 0.0000000</div>
<div>Y 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 : 6 6 6</div>
<div><br>
</div>
<div>begin kpoints</div>
<div> 0.00000000 0.00000000 0.00000000
4.629630e-03</div>
<div> 0.00000000 0.00000000 0.16666667
4.629630e-03</div>
<div> 0.00000000 0.00000000 0.33333333
4.629630e-03</div>
<div> 0.00000000 0.00000000 0.50000000
4.629630e-03</div>
<div>......</div>
</div>
<div><br>
</div>
</div>
</div>
<br>
_______________________________________________<br>
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href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a><br>
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href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier"
target="_blank">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a><br>
<br>
</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="ecxgmail_signature">--------------------------------------------------------<br>
Yun-Peng Wang<br>
Postdoctoral Associate<br>
Department of Physics and the<br>
Quantum Theory Project<br>
University of Florida<br>
<a moz-do-not-send="true"
href="mailto:ypwang@ufl.edu" target="_blank">ypwang@ufl.edu</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
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<br>
<pre wrap="">_______________________________________________
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