<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div></div><div><br></div><div>Here is the wannier90.win file I used:</div><div><br></div><div><div>num_wann=8</div><div>num_bands=16 </div><div><br></div><div>Begin Projections</div><div>Si:sp3</div><div>End Projections</div><div><br></div><div>dis_win_max = 17.0d0</div><div>dis_froz_max= 6.4d0</div><div>dis_num_iter=1000</div><div><br></div><div>num_iter = 50</div><div>num_print_cycles = 10</div><div><br></div><div>guiding_centres=true</div><div><br></div><div>wannier_plot = true</div><div><br></div><div># Bandstructure plot</div><div>restart = plot</div><div>fermi_energy = 6.1340 </div><div>fermi_surface_plot = true</div><div><br></div><div>#wvfn_formatted = .true.</div><div>bands_plot = true</div><div>begin kpoint_path</div><div>L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000</div><div>G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000</div><div>X 0.50000 0.00000 0.5000 K 0.37500 -0.37500 0.0000</div><div>K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000</div><div>end kpoint_path</div><div>bands_num_points 40</div><div>bands_plot_format gnuplot xmgrace</div><div><br></div><div>begin unit_cell_cart</div><div> 2.7150000 2.7150000 0.0000000</div><div> 0.0000000 2.7150000 2.7150000</div><div> 2.7150000 0.0000000 2.7150000</div><div>end unit_cell_cart</div><div><br></div><div>begin atoms_cart</div><div>Si 0.0000000 0.0000000 0.0000000</div><div>Si 1.3575000 1.3575000 1.3575000</div><div>end atoms_cart</div><div><br></div><div>mp_grid = 4 4 4</div><div><br></div><div>begin kpoints</div></div><div><div> 0.0000000 0.0000000 0.0000000</div><div> 0.2500000 0.0000000 0.0000000</div></div><div>........</div><div><div> 0.2500000 -0.5000000 -0.2500000</div><div> -0.2500000 0.2500000 -0.5000000</div><div>end kpoints</div></div><div><br></div><div>And another one without 'dis_froz_max' is:</div><div><br></div><div><div> num_wann = 8 ! set to NBANDS by VASP</div><div> num_bands = 8</div><div><br></div><div>use_bloch_phases = T</div><div><br></div><div>num_iter = 1000</div><div>num_print_cycles = 10</div><div>iprint = 2</div><div>......</div></div><div><br></div><div><br></div><div>The second question is, I also tried to change the value of "dis_froz_max", from 9.0 to 3.0, but seems that the band was changed only slightly. Is this correct?</div><div><br></div><div><br></div></div><div><br></div><div><br></div><div>
<span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><div>YANNING ZHANG</div><div><br></div><div>310A Rowland Hall</div><div>Department of Physics and Astronomy</div><div>University of California, Irvine</div><div><br></div><div><a href="mailto:yanningz@uci.edu">yanningz@uci.edu</a></div><div><br></div></span><br class="Apple-interchange-newline">
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