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<div class="moz-cite-prefix">the method is useful if there is a
group of narrow bands that you want to project on (typically the
case when you want to apply U). <br>
so look to your band structure and chose first_band (last_band)
somewhat below (above) the peak in the density of state that you
want to describe with the WFs.<br>
Play around with them and see how results depend on the choice.<br>
If the peak is well isolated it should<br>
not be too sensitive to the choice.<br>
<br>
However when the localized orbitals have significant hybridization
with the other states in the crystal the WF construction will be
sensitive to the choice of the energy window used. On the other
hand simple DFT+U method is not expected to work well in this
case.<br>
<br>
best<br>
<br>
stefano<br>
<br>
On 31/10/2015 06:54, paresh rout wrote:<br>
</div>
<blockquote
cite="mid:CANRJWo-dwyUj6SsqFrF9ijf4mH4kcsbNbsYqXQ_3_rXsiQzt4Q@mail.gmail.com"
type="cite">
<div dir="ltr">Dear all,
<div>Does any body know how to choose first_band and last_band
limit for the poormanwannier approach in Hubbard U
calculation ? Any help would be highly appreciated .</div>
<div><br>
</div>
<div><br>
</div>
<div>Paresh Chandra Rout</div>
<div>Research Scholar </div>
<div>Indian Institute of Science education and Research Bhopal</div>
<div><br>
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