<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
<br>
<br>
Dear Mithra,<br>
<br>
<br>
1) start by plotting the wannier functions, and see if they look
like sp3 orbitals.<br>
<br>
2) Have you done a proper disentanglement ? What you want is to
extract 4 bands from<br>
the conduction manifold (plus the 4 valence).<br>
<br>
3) maybe post followups (with more detail) on the wannier 90 mailing
list, rather than<br>
pw_forum: <a class="moz-txt-link-freetext" href="http://www.wannier.org/forum.html">http://www.wannier.org/forum.html</a><br>
<br>
nicola<br>
<br>
<br>
<br>
On 10/27/10 11:39 AM, Mithra Chan wrote:
<blockquote
cite="mid:AANLkTimX7_wmVQ9xZ-3GKXNxXWkqy+ZrCKSKPknHGH7L@mail.gmail.com"
type="cite">Dear all,<br>
<br>
I am doing a test on the WANNIER90. The system is very simple,
GaAs, which is the same as EXAMPLE01. I did the wannier
calculations after SCF, NSCF and pw2wan. For the wannier orbitals,
I want to interplate 8 for which the initial projection is based
on Ga:l=0;l=1 and As:l=0;l=1. However, the final result of
$NAME_hr.dat shows that the wannier orbitals are nonorthogonal on
the same site because the overlap matrix has non-zero elements
among wannier orbitals either on the Ga or on the As. Is there
anything wrong with my Calculation? Any suggestion will be
appreciated.<br>
<br>
Thanks a lot.<br>
<br>
Best regards,<br>
<br>
Mithra Chan<br clear="all">
<br>
-- <br>
Dr. Mithra Chan,<br>
Department of Physics, National University of Singapore, Singapore<br>
<a moz-do-not-send="true" href="mailto:chan.mithra@gmail.com">chan.mithra@gmail.com</a><br>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
---------------------------------------------------------------------
Prof Nicola Marzari Department of Materials Science and Engineering
13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 <a class="moz-txt-link-abbreviated" href="mailto:marzari@mit.edu">marzari@mit.edu</a> <a class="moz-txt-link-freetext" href="http://quasiamore.mit.edu">http://quasiamore.mit.edu</a>
</pre>
</body>
</html>