<div dir="ltr">Dear Eduardo,<div><br></div><div>In my experience when dealing with graphene, the wannierization works best when you include the sp2 orbitals with the pz orbitals.  This allows you to use a frozen window on all the states up to the Dirac point, and then your outer window can include any conduction bands that significantly contribute to the pi/pi* bands.  For a supercell like yours and on a remote computer cluster, this shouldn't be that computationally expensive.  </div><div><br></div><div>Please refer to page 1430 in <a href="https://journals.aps.org/rmp/pdf/10.1103/RevModPhys.84.1419">this paper</a> (figure 6 and related text) for this procedure for a single cell of graphene.</div><div><br></div><div>Best,</div><div>Peyton Cline</div><div>5th Year PhD Student</div><div>Eaves Group</div><div>CU-Boulder</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 26, 2019 at 1:09 PM Eduardo Perassi <<a href="mailto:eduperassi@hotmail.com">eduperassi@hotmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">




<div dir="ltr">
<div>Hi, I am using wannier90 to reproduce some bands of a big unit cell of graphene with 24 carbons atoms. I am using pz orbitals and I did not include sp2 orbitals so I am trying to reproduce only 24 bands. I attached to this email a picture of the bands.
 The image shows the bands which are affected by a "ripple" so, is it possible to remove the ripple by increasing the number of k point or any other parameter?  I will appreciate any help!, thanks.
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<div>Eduardo. <br>
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