<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 12pt;
font-family:Calibri
}
--></style></head>
<body class='hmmessage'><div dir='ltr'><br><br><div><hr id="stopSpelling">From: elio-physics@live.com<br>To: yunpengwang85@gmail.com<br>Subject: RE: [Wannier] MoS2 bands using Wannier<br>Date: Mon, 1 Jun 2015 03:17:47 +0300<br><br>
<style><!--
.ExternalClass .ecxhmmessage P {
padding:0px;
}
.ExternalClass body.ecxhmmessage {
font-size:12pt;
font-family:Calibri;
}
--></style>
<div dir="ltr">Dear Wang,<div><br></div><div>I also used Mo:d and S:p as projections but i still got the same problem.</div><div><br></div><div>Regards</div><div><br></div><div>Elio</div><div>University of rondonia</div><div>Br<br><br><div><hr id="ecxstopSpelling">Date: Sun, 31 May 2015 20:15:01 -0400<br>Subject: Re: [Wannier] MoS2 bands using Wannier<br>From: yunpengwang85@gmail.com<br>To: elio-physics@live.com<br><br><div dir="ltr"><div class="ecxgmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small;">The most important part in the WIN file is the projection. You should use some reasonable projections. Random projections would give you random things.<br></div></div><div class="ecxgmail_extra"><br><div class="ecxgmail_quote">On Sun, May 31, 2015 at 8:05 PM, Elio Physics <span dir="ltr"><<a href="mailto:elio-physics@live.com" target="_blank">elio-physics@live.com</a>></span> wrote:<br><blockquote class="ecxgmail_quote" style="border-left:1px #ccc solid;padding-left:1ex;">
<div><div dir="ltr">Dear All,<div><br></div><div>I am trying to obtain the band structure of MoS2 using Wannier. However the bands I am obtaining are "wiggly" and do not agree with the band structure using first principle calculations. I believe that the problem lies in the "disentanglement", projection functions parts. I tried every combination but nothing seems to work. i would appreciate any help in this matter. The bands are attached to this e-mail. The .WIN file input I am using is:</div><div><br></div><div><div>num_bands =20</div><div> num_wann = 11</div><div> num_iter = 400</div><div>dis_froz_max=-1.8</div><div>dis_win_max=8.5</div><div> guiding_centres=true</div><div><br></div><div>! SYSTEM</div><div><br></div><div><br></div><div>begin unit_cell_cart</div><div>bohr</div><div>5.8000000 0.0000000 0.0000000</div><div>-2.9000000 5.0229450 0.0000000</div><div>0.0000000 0.0000000 58.0000000</div><div>end unit_cell_cart</div><div><br></div><div>begin atoms_frac</div><div>Mo 0.222222300 0.636894700 0.250005200</div><div>S 0.722222300 0.348218800 -0.266580000</div><div>S 0.722222400 0.348219400 0.766574900</div><div><br></div><div>end atoms_frac</div><div><br></div><div>begin Projections</div><div>random</div><div>end Projections</div><div><br></div><div><br></div><div>begin kpoint_path</div><div>G 0.000000 0.000000 0.000000 X 0.3333333 0.3333333 0.0000000</div><div>X 0.3333333 0.3333333 0.0000000 Y 0.5000000 0.0000000 0.0000000</div><div>Y 0.5000000 0.0000000 0.0000000 G 0.0000000 0.0000000 0.000000</div><div>end kpoint_path</div><div><br></div><div><br></div><div>! KPOINTS</div><div><br></div><div>mp_grid : 6 6 6</div><div><br></div><div>begin kpoints</div><div> 0.00000000 0.00000000 0.00000000 4.629630e-03</div><div> 0.00000000 0.00000000 0.16666667 4.629630e-03</div><div> 0.00000000 0.00000000 0.33333333 4.629630e-03</div><div> 0.00000000 0.00000000 0.50000000 4.629630e-03</div><div>......</div></div><div><br></div> </div></div>
<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" target="_blank">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br><div class="ecxgmail_signature">--------------------------------------------------------<br>Yun-Peng Wang<br>Postdoctoral Associate<br>Department of Physics and the<br>Quantum Theory Project<br>University of Florida<br><a href="mailto:ypwang@ufl.edu" target="_blank">ypwang@ufl.edu</a></div>
</div></div></div> </div></div> </div></body>
</html>