<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Dear Bikash,</p>
<p>When you use disentanglement, you typically need much more bands
to be included in the nscf calculation. most probably, 8 bands in
your case is too few. <br>
</p>
<p>Also, not sure about the orbital character, but if using only p
bands is a proper choice. Isn't it sp2 (or sp3) hybridized?
Please, study the orbital character of your DFT bands, and choose
proper projections. probably, you need to add s bands here.</p>
<p>Regards,</p>
<p>Stepan Tsirkin,<br>
University of Zurich,<br>
<a class="moz-txt-link-freetext" href="https://wannier-berri.org">https://wannier-berri.org</a>.<br>
</p>
<div class="moz-cite-prefix">On 20.05.21 08:52, Bikash Patra wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAFwS+a1yvRj2CsPUTReXhSt0LFT_GOzWrJG9Txo4J8rrczAB7g@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>
<div>
<div>Dear experts,<br>
<br>
</div>
I want to calculate the wannier function of the
first six bands of the monolayer of the hexagonal <br>
</div>
boron nitride. I attached all the input files. The
spreads are not converging even after 3000 steps. <br>
</div>
I get wiggles in the wannier interpolated band structure
as shown in the attached figure.<br>
</div>
I would greatly appreciate any guidance. Thank you in
advance.<br>
<br>
<br>
<br>
</div>
with best regards,<br>
</div>
Bikash Patra,<br>
</div>
NISER, Bhubaneswar, India.</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Wannier mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wannier@lists.quantum-espresso.org">Wannier@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/wannier">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a>
</pre>
</blockquote>
</body>
</html>