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<body class='hmmessage'><div dir='ltr'>Dear all,<div><br></div><div>I have been trying for quite some time now to reproduce electronic bands of a monolayer of MoS2 bands, but in vain. The bands I am getting are kind of "wiggly". Anyone can help me on this matter. the bands ' figure is attached and the .WIN input file is:</div><div><br></div><div><div> num_wann = 11</div><div> num_iter=300</div><div>! SYSTEM</div><div>exclude_bands:1,2</div><div>search_shells=20</div><div><br></div><div>begin unit_cell_cart</div><div>bohr</div><div>6.0756016508 0.0003917262 0.0000000000</div><div>-3.0374615776 5.2613166712 0.0000000000</div><div>0.0000000000 0.0000000000 57.9146940176</div><div>end unit_cell_cart</div><div><br></div><div>begin atoms_frac</div><div>Mo 0.232815941 0.667313843 0.249637447</div><div>S 0.756568434 0.364728921 -0.264806724</div><div>S 0.756568571 0.364729538 0.764066183</div><div>end atoms_frac</div><div><br></div><div>begin Projections</div><div>Mo:d</div><div>S:p</div><div>end Projections</div><div><br></div><div><br></div><div>begin kpoint_path</div><div>G 0.000000 0.000000 0.000000 M 0.3333333 0.3333333 0.0000000</div><div>M 0.3333333 0.3333333 0.0000000 K 0.5000000 0.0000000 0.0000000</div><div>K 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 : 7 7 7</div><div>begin kpoints</div><div> 0.00000000 0.00000000 0.00000000 2.915452e-03</div><div> 0.00000000 0.00000000 0.14285714 2.915452e-03</div><div> 0.00000000 0.00000000 0.28571429 2.915452e-03</div><div> 0.00000000 0.00000000 0.42857143 2.915452e-03</div><div> 0.00000000 0.00000000 0.57142857 2.915452e-03</div><div> 0.00000000 0.00000000 0.71428571 2.915452e-03</div><div> 0.00000000 0.00000000 0.85714286 2.915452e-03</div><div> 0.00000000 0.14285714 0.00000000 2.915452e-03</div><div> 0.00000000 0.14285714 0.14285714 2.915452e-03</div></div><div>.</div><div>.</div><div>..</div><div>....etc.</div> </div></body>
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