<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'>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></body>
</html>