<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Dear Chandan,</p>
<p>Sure, the electrons interact with the electric field, and hence
the Wannier functions shift. In other words, the field breaks the
symmetry the pins the centers of the WFs to the atoms. There is
not option to fix the center precisely. <br>
</p>
<p>However, It is suspicious that the spread changes too much? If
you start gradually increasing the field, do the spreads change
continuously, or is there a jump. If there is a jump, then
probalby there is some issue with wannierization, e.g. windows
need to be adjusted.</p>
<p>Regards,</p>
<p>Stepan.<br>
</p>
<div class="moz-cite-prefix">On 14.12.20 05:59, Chandan Singh wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CACw2WoMUYJsWQE1HN1BDpaOrvs2vNg8CE3HJ_F+_+p=jNiG6kQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div><br>
</div>
<div>Dear Wannier90 users and developers,<br>
<br>
Recently I did a Wannier90 calculation for the 2D material
under the applied electric field along z-direction using atom
centered Wannier function (WF) to interpolate the DFT band
structure correctly. I observe some of the WFs shifted from
the initial position and have a larger spread. The total
spread of WFs is nearly double with respect to without
electric field calculation.<br>
I have some queries related to this topic.<br>
<br>
1. Can the center of Wannier function shift under the electric
field?<br>
<br>
2. Is it possible to fix the center of Wannier function in
Wannier90 calculations?<br>
<br>
Sincerely,<br>
Chandan Singh<br>
PhD Student<br>
Department of Physics<br>
IISER Pune, India</div>
<div><br>
</div>
<div><br>
</div>
</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>