<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1456835979427_4081"><span>Dear Wannier experts</span></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr"><span id="yui_3_16_0_1_1456835979427_4154">I am facing the problem in reproduce the Germanium bulk band structure using wannier90. I am getting a good fit with quantum-espresso for conduction band at Gamma symmetry point, but no overlap at L symmetry point. PFA for more details.</span></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr">I am using random projection.</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr">As of my knowledge, it's only the projection which reproduces the WFs. Can someone suggest how and which projection should I select to get the exact band structure.</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr">My .win file is:</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr"><br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">num_bands = 12</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">num_wann = 8</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">num_iter = 100</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">dis_froz_max = 6.7426</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">dis_win_max = 20<br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""><br id="yui_3_16_0_1_1456835979427_4216" class=""></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">iprint = 2</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">num_dump_cycles = 10</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">num_print_cycles = 10</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""><br id="yui_3_16_0_1_1456835979427_4222" class=""></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">!! To plot the WFs</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">wannier_plot = true<br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">wannier_plot_supercell = 3</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""><br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">!! To plot the WF interpolated bandstructure</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">bands_plot = true</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">begin kpoint_path</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">end kpoint_path</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""><br id="yui_3_16_0_1_1456835979427_4239" class=""></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">begin projections<br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">random<br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">end projections</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""><br id="yui_3_16_0_1_1456835979427_4251" class=""></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">mp_grid = 4 4 4</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">begin kpoints</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.00000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.00000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.00000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.00000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.25000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.25000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.25000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.25000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.50000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.50000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.50000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.50000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.75000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.75000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.75000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.00000000 0.75000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.00000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.00000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.00000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.00000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.25000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.25000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.25000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.25000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.50000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.50000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.50000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.50000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.75000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.75000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.75000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.25000000 0.75000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.00000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.00000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.00000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.00000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.25000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.25000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.25000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.25000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.50000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.50000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.50000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.50000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.75000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.75000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.75000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.50000000 0.75000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.00000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.00000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.00000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.00000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.25000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.25000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.25000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.25000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.50000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.50000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.50000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.50000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.75000000 0.00000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.75000000 0.25000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.75000000 0.50000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> 0.75000000 0.75000000 0.75000000 </div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">end kpoints</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""><br id="yui_3_16_0_1_1456835979427_4321" class=""></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">begin atoms_frac</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> Ge 0.0 0.0 0.0</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> Ge 0.249973 0.249973 0.249973</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">end atoms_frac</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""><br id="yui_3_16_0_1_1456835979427_4328" class=""></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">begin unit_cell_cart</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class=""> angstrom</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">2.829 0.0 2.829</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">0.0 2.829 2.829</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">2.829 2.829 0.0</div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr" class="">end unit_cell_cart</div><div dir="ltr" id="yui_3_16_0_1_1456835979427_4336" class=""><br id="yui_3_16_0_1_1456835979427_4338" class=""></div><div dir="ltr" id="yui_3_16_0_1_1456835979427_4336" class=""><br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr"><br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr"><br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr"><br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr"><br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr"><br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr"><br></div><div id="yui_3_16_0_1_1456835979427_4081" dir="ltr"> </div><div class="signature" id="yui_3_16_0_1_1456835979427_4083">Priyank Rastogi</div><div class="signature" id="yui_3_16_0_1_1456835979427_4083">PhD-scholar</div><div class="signature" id="yui_3_16_0_1_1456835979427_4083" dir="ltr">IITK India</div></div></body></html>