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<div>Dear developers,</div><div> I am testing silicon case. Providing 16 bands, I choose wannier projection as sp3, so totally 8 wann.</div><div> Then I set no window, and both number of disentangle process and wannierise iteration to 0, so this should be a direct projection.</div><div> Then I plot the 8 wannier orbitals. But I found that shape of wannier orbitals on two atoms is different. This got me confused, because from symmetry, the two silicon atoms in a unit cell should be equivalent. Why the direct projection result is different?</div><div> Here is a picture ( <a href="https://pasteboard.co/GU1AdP4.png" _src="https://pasteboard.co/GU1AdP4.png" style="line-height: 1.7;">https://pasteboard.co/GU1AdP4.png</a> <span style="line-height: 1.7;">) showing orbital 1 and orbital 5 corresponding to two silicon respectively, and isovalue both set to 0.6</span></div><div> below is my win file</div><div><br></div><div><div>num_bands = 16</div><div>num_wann=8</div><div>conv_window = 15</div><div>conv_tol = 1.d-14</div><div>guiding_centres=true</div><div>use_ws_distance=True </div><div><br></div><div>num_iter=0</div><div>dis_num_iter=0</div><div><br></div><div>bands_plot=true</div><div>write_xyz=true</div><div>write_hr=true</div><div><br></div><div>wannier_plot=true</div><div>wannier_plot_supercell=3</div><div><br></div><div>begin projections</div><div>Si:sp3</div><div>end projections</div><div>Begin Kpoint_Path</div><div>L 0. 0.5 0. gG 0. 0. 0.</div><div>gG 0. 0. 0. X 0. 0.5 0.5</div><div>X 0. 0.5 0.5 K -0.375 0.375 0.</div><div>K -0.375 0.375 0. gG 0. 0. 0.</div><div>End Kpoint_Path</div><div>begin unit_cell_cart</div><div>Bohr</div><div>-5.13149423020641 0. 5.13149423020641</div><div>0. 5.13149423020641 5.13149423020641</div><div>-5.13149423020641 5.13149423020641 0.</div><div>end unit_cell_cart</div><div>begin atoms_frac</div><div>Si 0 0 0</div><div>Si 0.25 0.25 0.25</div><div>end atoms_frac</div><div>mp_grid : 4 4 4</div><div>begin KPOINTS</div><div> 0.00000000 0.00000000 0.00000000 </div><div> 0.00000000 0.00000000 0.25000000 </div><div> 0.00000000 0.00000000 0.50000000 </div><div> 0.00000000 0.00000000 0.75000000 </div><div> 0.00000000 0.25000000 0.00000000 </div><div> 0.00000000 0.25000000 0.25000000 </div><div> 0.00000000 0.25000000 0.50000000 </div><div> 0.00000000 0.25000000 0.75000000 </div><div> 0.00000000 0.50000000 0.00000000 </div><div> 0.00000000 0.50000000 0.25000000 </div><div> 0.00000000 0.50000000 0.50000000 </div><div> 0.00000000 0.50000000 0.75000000 </div><div> 0.00000000 0.75000000 0.00000000 </div><div> 0.00000000 0.75000000 0.25000000 </div><div> 0.00000000 0.75000000 0.50000000 </div><div> 0.00000000 0.75000000 0.75000000 </div><div> 0.25000000 0.00000000 0.00000000 </div><div> 0.25000000 0.00000000 0.25000000 </div><div> 0.25000000 0.00000000 0.50000000 </div><div> 0.25000000 0.00000000 0.75000000 </div><div> 0.25000000 0.25000000 0.00000000 </div><div> 0.25000000 0.25000000 0.25000000 </div><div> 0.25000000 0.25000000 0.50000000 </div><div> 0.25000000 0.25000000 0.75000000 </div><div> 0.25000000 0.50000000 0.00000000 </div><div> 0.25000000 0.50000000 0.25000000 </div><div> 0.25000000 0.50000000 0.50000000 </div><div> 0.25000000 0.50000000 0.75000000 </div><div> 0.25000000 0.75000000 0.00000000 </div><div> 0.25000000 0.75000000 0.25000000 </div><div> 0.25000000 0.75000000 0.50000000 </div><div> 0.25000000 0.75000000 0.75000000 </div><div> 0.50000000 0.00000000 0.00000000 </div><div> 0.50000000 0.00000000 0.25000000 </div><div> 0.50000000 0.00000000 0.50000000 </div><div> 0.50000000 0.00000000 0.75000000 </div><div> 0.50000000 0.25000000 0.00000000 </div><div> 0.50000000 0.25000000 0.25000000 </div><div> 0.50000000 0.25000000 0.50000000 </div><div> 0.50000000 0.25000000 0.75000000 </div><div> 0.50000000 0.50000000 0.00000000 </div><div> 0.50000000 0.50000000 0.25000000 </div><div> 0.50000000 0.50000000 0.50000000 </div><div> 0.50000000 0.50000000 0.75000000 </div><div> 0.50000000 0.75000000 0.00000000 </div><div> 0.50000000 0.75000000 0.25000000 </div><div> 0.50000000 0.75000000 0.50000000 </div><div> 0.50000000 0.75000000 0.75000000 </div><div> 0.75000000 0.00000000 0.00000000 </div><div> 0.75000000 0.00000000 0.25000000 </div><div> 0.75000000 0.00000000 0.50000000 </div><div> 0.75000000 0.00000000 0.75000000 </div><div> 0.75000000 0.25000000 0.00000000 </div><div> 0.75000000 0.25000000 0.25000000 </div><div> 0.75000000 0.25000000 0.50000000 </div><div> 0.75000000 0.25000000 0.75000000 </div><div> 0.75000000 0.50000000 0.00000000 </div><div> 0.75000000 0.50000000 0.25000000 </div><div> 0.75000000 0.50000000 0.50000000 </div><div> 0.75000000 0.50000000 0.75000000 </div><div> 0.75000000 0.75000000 0.00000000 </div><div> 0.75000000 0.75000000 0.25000000 </div><div> 0.75000000 0.75000000 0.50000000 </div><div> 0.75000000 0.75000000 0.75000000 </div><div>end kpoints</div></div><div><br></div><div>best regards</div><div id="ntes-pcmail-signature" style="font-family:'微软雅黑'"><font style="padding: 0; margin:0;"> </font>
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