<div dir="ltr"><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">Hi,</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">I am Ms. Surasree, a P.hD student at IIT Goa, India. I am using the wannier90 code. But I got a problem regarding band disentanglement; </span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background-color:transparent">I am getting an error like </span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background-color:transparent">"!!!! </span>Kpoint<span style="background-color:transparent"> grid does not include Gamma. Interpolation may be incorrect. !!!!" in wannier90.wout.</span><br></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background-color:transparent"><br></span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">The unit cell is hexagonal and belongs to space group </span><strong style="background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">P-62m (number 189)</span></strong><br></span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"><strong style="background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"><br></span></strong></span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">Could anybody please give me any suggestions on how to resolve it?</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><br></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">##wannier90.win</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">guiding_centres=T</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">Begin Projections</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">Random</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">End Projections</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">spinors = .true.</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">##</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">**##Wannier90.wout##</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> Spreads (Ang^2)                  Omega I      =   204.988435105</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">        ================    Omega D      =     1.396807329</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">                                              Omega OD     =   112.766528690</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">    Final Spread (Ang^2)                Omega Total  =   319.151771125</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> ------------------------------------------------------------------------------</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">** I have a question; since I am not going through any orbital projection, what is the spread's meaning?</span></p><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span><font color="#888888">Thanks & Regards<div><br></div><div>Surasree Sadhukhan<br></div><div>Research Scholar</div><div>School Of Physical  Sciences</div><div>IIT GOA</div></font></span></div></div></div></div>

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