<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">This is a rather fundamental question, and for the most part depends on what you look to describe.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Typically, with these sorts of calculations only a subset of bands are chosen via the following decisions:</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">First, one decides an energy range they wish to model (typically about the Fermi energy) and they then include the bands in that energy window.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Secondly one decides how many Wannier functions they'd like. A maximum of one per band will give the best results, fewer and you lead to an approximation.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thirdly, even if you have enough Wannier functions for your window, you need to see if any of the bands are 'entangled' by asking the question "Do they overlap with bands outside the calculation window?".</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">If they are entangled, you should either increase your window until they or not OR select a frozen window which determines which band structure you want to 'lock in'. This can be a tricky problem.<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">For initial projections, chemical intuition is required, if you have one Wannier site per band they will typically be bond centred, so you can use that as a starting point but the specifics are different for each system.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I suggest you have a much larger look at your system, decide what it is that you are trying to model in terms of bands, energies, physics and the answer should hopefully come to you naturally.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Cheers,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Jesse Vaitkus </div></div><div class="gmail_extra"><br><div class="gmail_quote">On 17 May 2016 at 13:36, fateme sadat Tabatabaei <span dir="ltr"><<a href="mailto:tabatabaei69@gmail.com" target="_blank">tabatabaei69@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi everyone<br>
I'm investigating quantum transport properties.<br>
I have a question: which bands should be wannierise?<br>
valence? conduction? both of them? or all bands?<br>
_______________________________________________<br>
Wannier mailing list<br>
<a href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a><br>
<a href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier" rel="noreferrer" target="_blank">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a><br>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">————————————————————————————————</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">Mr. Jesse Vaitkus MAIP</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">BAppSc(Phys) Hons, BAppSc(Nano)</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">PhD candidate </span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">Room 14.6.02 </span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">Chemical and Quantum Physics</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">School of Applied Sciences</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">RMIT University</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">Victoria 3001</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">Australia</span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px"><a href="mailto:jesse.vaitkus@rmit.edu.au" target="_blank">jesse.vaitkus@rmit.edu.au</a></span><br style="font-family:monospace,monospace;font-size:12.8000001907349px"><span style="font-family:monospace,monospace;font-size:12.8000001907349px">————————————————————————————————</span><br></div></div>
</div>