Dear Nicolas,<div><br></div><div>I am unsure whether you can "force" the wannier centres</div><div>to be the ones you give, but at least you can "guide" the</div><div>wannierisation operation by defining the "guiding_centres"</div>
<div>keyword to be ".true." in the master Wannier90 input.</div><div><br></div><div>But maybe you already did that !</div><div><br></div><div>Nicolas<br><br><div class="gmail_quote">On Fri, Nov 11, 2011 at 9:35 AM, Nicolas Lorente <span dir="ltr"><<a href="mailto:nicolas.lorente@cin2.es">nicolas.lorente@cin2.es</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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<font face="sans-serif">Hi,<br>
<br>
is there anyway of fixing the Wannier centers so they don't move
during the minimization of the spread?<br>
<br>
This can be useful to identify symmetries or to assign some
physical meaning to certain Wannier functions (we<br>
are interested in "defining" an impurity, and sometimes the
Wannier functions move away from the impurity).<br>
<br>
Thanks,<br>
<br>
Nicolás<span class="HOEnZb"><font color="#888888"><br>
</font></span></font><span class="HOEnZb"><font color="#888888">
<pre cols="72">--
Nicolás Lorente
Centro de Investigación en Nanociencia y Nanotecnología
Campus de la UAB
E-08193 Bellaterra
Tel. <a href="tel:%28%2B34%29%20935868410" value="+34935868410" target="_blank">(+34) 935868410</a></pre>
</font></span></div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Nicolas POILVERT, PhD<div>Post-doctoral Fellow<br><div>Rowland Institute at Harvard</div></div><br>
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