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Dear all,<br>
<br>
I calculate with VASP a nanotube (along z axis) made of 64 atoms<br>
and then calculate 242 WFs by Bloch states projection over atomic<br>
orbitals (p and d) with radially oriented z-axis (x-azis along a nanotube).<br>
(I did before successfully monolayer wannierization)<br>
<br>
If I switch-on guiding centres (guiding_centres=.true.) and avoid<br>
minimization procedure (num_iter=0), I obtain a basis of WFs with <br>
a spread not greater than 2.0 A^2.<br>
However, without guiding centres (guiding_centres=.false.) all <br>
atomic centres are translated significantly (so that a sum of centres <span id="result_box" class="short_text" lang="en">
<span class="hps">lies<br>
on the x=0.0 y=0.0 axis</span></span>) and, most importantly, some of the WFs loose<br>
localization (spread about 100 A^2). The same happens when I keep<br>
guiding centres but allow minimization (even for num_iter=1).<br>
<br>
With such a not maximally localized basis I obtain meaningful information<br>
about electronics of the system. I wonder, however, what is a reason of <br>
those translations and why this causes a lack of WF's localization?<br>
How to perform total spread minimization in my case? <br>
<br>
<font size="3">Thank you in advance,<br>
Krzysztof Kośmider<br>
<br>
INL - International Iberian Nanotechnology Laboratory<br>
Av. Mestre José Veiga s/n<br>
4715-330 Braga<br>
Portugal<br>
<br>
email: kkusiu at gmail.com</font><font size="4" style="font-family:Calibri,Arial,Helvetica,sans-serif"><span style="font-size:8pt"><br>
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