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<font face="Calibri">Dear Rob,<br>
<br>
In cases in which the orbitals retain atomic character, the short
answer to your question is to plot and look at them. There is also
a longer answer, involving analysis of a small number of Fourier
components of the Wannier functions, which can circumvent the need
to explicitly plot the functions -- for more details see the
appendix of our recent pre-print: <a class="moz-txt-link-freetext" href="http://arxiv.org/abs/1101.3754">http://arxiv.org/abs/1101.3754</a><br>
<br>
Best wishes,<br>
<br>
Arash<br>
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<pre class="moz-signature" cols="72">--
Dr Arash A Mostofi
Senior 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>
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<br>
On 14/03/2011 19:35, Robert Collyer wrote:
<blockquote cite="mid:4D7E6E12.5060004@phys.lsu.edu" type="cite">
<pre wrap="">All,
I know from a previous question posted to this list that you determine
where each Wannier orbital is located in the Hamiltonian via the
case_centres.xyz file. But, how do you determine which orbital is
which, e.g. d_z^2, etc.? Is this even possible with the amount of
mixing going on in the unitary transform?
Thanks,
Rob Collyer
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