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<font face="Calibri">Dear Seunghwan,<br>
<br>
The U matrix (among many other things) is written to the seedname.chk
file at the end of the calculation. If you look in the source code,
you'll see that the subroutine responsible for writing the .chk file is
called "param_write_chkpt" and it may be found in src/parameters.F90 in
the wannier90 distribution. The corresponding code to read the .chk
file is also in parameters.F90 and is in subroutine param_read_chk.
With this information, you should be able to either modify the source
code to give you the matrix elements that you need, or write your own
little program that reads the .chk file.<br>
<br>
Hope that helps.<br>
<br>
Best wishes,<br>
<br>
Arash<br>
</font>
<pre class="moz-signature" cols="72">--
Dr Arash A Mostofi
Lecturer and RCUK Fellow
Depts of Materials & Physics
Imperial College London
London SW7 2AZ, United Kingdom
T +44 (0)207 594 8154
F +44 (0)207 594 6757
E <a class="moz-txt-link-abbreviated" href="mailto:a.mostofi@imperial.ac.uk">a.mostofi@imperial.ac.uk</a>
W <a class="moz-txt-link-freetext" href="http://www.cmth.ph.ic.ac.uk/people/a.mostofi">http://www.cmth.ph.ic.ac.uk/people/a.mostofi</a>
</pre>
<br>
<br>
seunghwan lee wrote:
<blockquote cite="mid:645740.31161.qm@web50508.mail.re2.yahoo.com"
type="cite">
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valign="top">Dr. Mostofi,<br>
<br>
Thank you for your kind comments. Is there any way to find this
rotation matrix U_mn? I see .anm and .mmn files from W90 output, but
not .umn<br>
<br>
Seunghwan Lee<br>
University of North Carolina<br>
<br>
--- On <b>Sat, 5/8/10, Arash Mostofi <i><a class="moz-txt-link-rfc2396E" href="mailto:a.mostofi@imperial.ac.uk"><a.mostofi@imperial.ac.uk></a></i></b>
wrote:<br>
<blockquote
style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>
From: Arash Mostofi <a class="moz-txt-link-rfc2396E" href="mailto:a.mostofi@imperial.ac.uk"><a.mostofi@imperial.ac.uk></a><br>
Subject: Re: [Wannier] plotting Wannier orbitals<br>
To: <a class="moz-txt-link-rfc2396E" href="mailto:wannier@quantum-espresso.org">"wannier@quantum-espresso.org"</a> <a class="moz-txt-link-rfc2396E" href="mailto:wannier@quantum-espresso.org"><wannier@quantum-espresso.org></a><br>
Date: Saturday, May 8, 2010, 1:22 PM<br>
<br>
<div id="yiv1905094582"> <font face="Calibri">Dear Seunghwan,<br>
<br>
In general, the MLWFs correspond to a transformation of a <i>set</i>
of energy bands (determined by the energy windows that one defines).
Unless a particular band is isolated from the rest of the bands in the
Brillouin zone, which can happen, for example, when you have a very
localised defect level, no single particular MLWF will correspond
directly to a single particular band. <br>
<br>
Let us for a moment assume, for simplicity, </font><font face="Calibri">Gamma-point
only sampling of the BZ and that we don't need to do any
disentanglement procedure.</font><font face="Calibri"> One may want to
know how much "character" of a particular energy eigenstate $\psi_{n}$
is present in a particular MLWF $w_{m}$ (or vice versa). Then one
should look at the quantity $|< \psi_{n} | w_{m} >|^2$. If you
work it out, this is just $|U_{nm}|^2$ where U is the matrix in Eq.
(10) of Marzari & Vanderbilt, <i>Phys Rev B</i> <b>56</b>, 12847
(1997) [or, alternatively, Eq. (1) of <i>Comput Phys Commun</i> <b>178</b>,
685 (2008)]. Mathematically, this is just the square of the projection
of the eigenstate on the MLWF, and gives a measure of the amount of
overlap between them.<br>
<br>
Hope that helps.<br>
<br>
Arash<br>
<br>
</font>
<pre class="moz-signature">--
Dr Arash A Mostofi
Lecturer and RCUK Fellow
Depts of Materials & Physics
Imperial College London
London SW7 2AZ, United Kingdom
T +44 (0)207 594 8154
F +44 (0)207 594 6757
E <a moz-do-not-send="true" rel="nofollow"
class="moz-txt-link-abbreviated"
ymailto="mailto:a.mostofi@imperial.ac.uk" target="_blank"
href="/mc/compose?to=a.mostofi@imperial.ac.uk">a.mostofi@imperial.ac.uk</a>
W <a moz-do-not-send="true" rel="nofollow"
class="moz-txt-link-freetext" target="_blank"
href="http://www.cmth.ph.ic.ac.uk/people/a.mostofi">http://www.cmth.ph.ic.ac.uk/people/a.mostofi</a>
</pre>
<br>
<br>
seunghwan lee wrote:
<blockquote type="cite">
<pre>Hi All,
I have a question about plotting Wannier orbitals. The question may
not make any sense, but is there any way to relate a particular
wannier orbital and an energy band? For example, if I want to plot
the HOMO and LUMO of a semi-conducting system, is it possible to find
these orbitals from the set of MLWO calculated with W90?
Thank you for your help.
Seunghwan Lee
University of North Carolina
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