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<div class="moz-cite-prefix">Dear Aron,<br>
as a first preliminary suggestion, I think that you need to make
sure the convergence criterion for disentanglement is well
satisfied - I have the feeling that you behavior may also be
linked to the fact that you did not finish the convergence of the
disentanglement, even if I have to admit I have never seen before
such a behavior for my systems.<br>
<br>
Giovanni<br>
<br>
<br>
<br>
<br>
On 11/12/2015 01:06 PM, szaboa wrote:<br>
</div>
<blockquote
cite="mid:11b231f6372d6307988640a98e9106f5@iis.ee.ethz.ch"
type="cite">Dear Wannier90 experts,
<br>
<br>
I'm facing an issue I don't understand, so I would appreciate any
help. My projections produce very well localized initial states
(<2 A^2 for each state), but after one iteration many of the
Wannier functions' spreads become huge (>1000). Those are
states whose centers are also translated to a periodic replica of
the unit cell after one step. I'm using guiding centres, but it
does not help.
<br>
It is a supercell of a 2D heterostructure (435 atoms), with a
hexagonal lattice, and a large out-of plane vacuum region. I'm
using a 3x3x1 K point grid, but I've got the same problem with a
2x2x1 grid too, except that it was not the same set of Wannier
functions that exhibited that weird behavior. In one case I've
used 50 disentanglement steps, but it did not change anything
compared to only 10 steps.
<br>
I'm attaching the win and wout files. I would be grateful for any
hints on what might cause this problem or how to circumvent it.
<br>
<br>
Best regards,
<br>
Aron Szabo
<br>
IIS, ETH Zurich<br>
<br>
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<br>
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</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bātiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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