<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">Dear Jesse,<br>
<br>
<blockquote type="cite">
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Is there any
way I can treat them (the lowest two bands)
specifically/specially? If I'm not mistaken, when specifying a
frozen window it must encompass the entire band which as you
can see leads to something like 9 bands being in the frozen
window not just the two I'm interested in. </div>
</blockquote>
<br>
I'm not sure to understand what you mean, but you don't need to
freeze the whole band; a suggestion I have is to set the frozen
window at (roughly) the Fermi energy, and see if you can converge.<br>
Check instead to choose a outer window large enough to include the
whole bands (or anyway bands of similar symmetry, even if they are
disconnected due to anticrossing).<br>
<br>
Best,<br>
Giovanni<br>
<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
<br>
<br>
<br>
On 07/17/2015 01:24 AM, Jesse Vaitkus wrote:<br>
</div>
<blockquote
cite="mid:CANvoB-ZaaLLar6O3Rtm519N0b=7hYjxiEy4wVRJWC_tGdGuQSQ@mail.gmail.com"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<div dir="ltr">
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Hello Wannier
mailing list,</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">I am trying to
use Wannier90 to replicate the low lying conduction bands of a
very entangled set of bands but I haven't been able to make
much progress. I'd like to use them for conduction properties
and as such I'd like to get them as correct about that point
as possible.</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">As you can see
below, the Fermi energy (black line) sits low in the
conduction band and as such I only care about bands in the
local vicinity; unfortunately the bands are very intertwined
(there are several hundred more above the visible axis). </div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">DFT
calculations were made using a 6x1x1 grid as the amount of
padding in the y,z directions should mean that Y and Z are
being folded to zero; the corresponding image goes from Gamma
to X.</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Is there any
way I can treat them (the lowest two bands)
specifically/specially? If I'm not mistaken, when specifying a
frozen window it must encompass the entire band which as you
can see leads to something like 9 bands being in the frozen
window not just the two I'm interested in. </div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">In any case, I
have done this and the runs do not converge nor do the WF
centres make much sense. I would provide some of the output
bands/centres but they change greatly from case to case and
often don't make any sense at all.</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">If you think
Wannier functions are not suited to this particular problem, I
am open to suggestions for possible alternatives.</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><img
src="cid:part1.00070307.02040200@epfl.ch" alt="Inline images
1" height="422" width="562"></div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><br>
</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Cheers,</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif">Jesse Vaitkus</div>
<div class="gmail_default"
style="font-family:arial,helvetica,sans-serif"><br>
</div>
<div><br>
</div>
-- <br>
<div class="gmail_signature">
<div dir="ltr"><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">————————————————————————————————</span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">Mr.
Jesse Vaitkus MAIP</span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">BAppSc(Phys)
Hons, BAppSc(Nano)</span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">PhD
candidate </span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">Room
14.6.02 </span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">Chemical
and Quantum Physics</span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">School
of Applied Sciences</span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">RMIT
University</span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">Victoria
3001</span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">Australia</span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px"><a
moz-do-not-send="true"
href="mailto:jesse.vaitkus@rmit.edu.au" target="_blank">jesse.vaitkus@rmit.edu.au</a></span><br
style="font-family:monospace,monospace;font-size:12.8000001907349px">
<span
style="font-family:monospace,monospace;font-size:12.8000001907349px">————————————————————————————————</span><br>
</div>
</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>
<br>
<br>
<pre class="moz-signature" cols="72">
</pre>
</body>
</html>