<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hello Wannier mailing list,</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 am trying to use Wannier90 to replicate the low lying conduction bands of a very entangled set of bands but I haven't been able to make much progress. I'd like to use them for conduction properties and as such I'd like to get them as correct about that point as possible.</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">As you can see below, the Fermi energy (black line) sits low in the conduction band and as such I only care about bands in the local vicinity; unfortunately the bands are very intertwined (there are several hundred more above the visible axis). </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">DFT calculations were made using a 6x1x1 grid as the amount of padding in the y,z directions should mean that Y and Z are being folded to zero; the corresponding image goes from Gamma to X.</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">Is there any way I can treat them (the lowest two bands) specifically/specially? If I'm not mistaken, when specifying a frozen window it must encompass the entire band which as you can see leads to something like 9 bands being in the frozen window not just the two I'm interested in. </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">In any case, I have done this and the runs do not converge nor do the WF centres make much sense. I would provide some of the output bands/centres but they change greatly from case to case and often don't make any sense at all.</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">If you think Wannier functions are not suited to this particular problem, I am open to suggestions for possible alternatives.</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"><img src="cid:ii_14e991d7f530a572" alt="Inline images 1" width="562" height="422"></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 class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><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>
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