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<div class="moz-cite-prefix">If you have the same number of bands as
Wannier function then the disentanglement is switched off by
default. So as Yunpeng wrote, use the exclude_bands option. In
your case, if you had 20 bands in the ab initio calculation, then
you should use exclude_bands = 1-2;14-20<br>
It has to be specified when generating the projections and the
overlaps with the ab-initio code. During the wannierization this
command has no effect as far as I know.<br>
(You might still need to explicitly specify num_bands= 11 before
doing the wannierization)<br>
<br>
Aron<br>
<br>
On 06/02/2015 05:04 AM, Yunpeng Wang wrote:<br>
</div>
<blockquote
cite="mid:CAH9diMWWROeAD250hGgYx-VeUXCwsfipCYhGPeFYzXoZBAnfFw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif;font-size:small">to
use the exclude_bands tag.<br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Jun 1, 2015 at 10:59 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="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">Dear Aron,
<div><br>
</div>
<div>Thanks for your help. I completely agree that MoS2
does not need disentanglement contrary to graphene or
Si for example; however I have been having problems
switching it off. How do you switch disentanglement
off? i tried by not specifying the windows; Wannier
still took disentanglement into consideration.. When I
tried not to specify the number of bands,
disentanglement was only done; however I got another
error:</div>
<div><br>
</div>
<div>" param_read: mismatch in MoS2.eig
<div>Error: examine the output/error file for details</div>
<div>"</div>
<div>I a not sure how to solve this. I have not
specified nbands in any of the scf, nscf or win
files. Based on the input i provided in my first
e-mail could you please let me know how to change
the input so I would turn off disentanglement
without further errors?</div>
<div><br>
</div>
<div>Thank you in advance</div>
<br>
<div>
<hr>Date: Mon, 1 Jun 2015 10:44:19 +0200<br>
From: <a moz-do-not-send="true"
href="mailto:szaboa@iis.ee.ethz.ch"
target="_blank">szaboa@iis.ee.ethz.ch</a><br>
To: <a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org"
target="_blank">wannier@quantum-espresso.org</a><br>
Subject: Re: [Wannier] MoS2 bands using Wannier<br>
<br>
<div>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>
<div dir="ltr"><br>
<br>
<div>
<hr>From: <a moz-do-not-send="true"
href="mailto:elio-physics@live.com"
target="_blank">elio-physics@live.com</a><br>
To: <a moz-do-not-send="true"
href="mailto:yunpengwang85@gmail.com"
target="_blank">yunpengwang85@gmail.com</a><br>
Subject: RE: [Wannier] MoS2 bands using
Wannier<br>
Date: Mon, 1 Jun 2015 03:17:47 +0300<br>
<br>
<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>Date: Sun, 31 May 2015 20:15:01
-0400<br>
Subject: Re: [Wannier] MoS2 bands using
Wannier<br>
From: <a moz-do-not-send="true"
href="mailto:yunpengwang85@gmail.com"
target="_blank">yunpengwang85@gmail.com</a><br>
To: <a moz-do-not-send="true"
href="mailto:elio-physics@live.com"
target="_blank">elio-physics@live.com</a><br>
<br>
<div dir="ltr">
<div
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><br>
<div>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 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>
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<br clear="all">
<br>
-- <br>
<div>--------------------------------------------------------<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>
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<br clear="all">
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-- <br>
<div class="gmail_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>
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