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<div><span>Dear </span><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;">Arash,</span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;"><br></span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;">Thank you very much for your patient explanation. </span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;"><br></span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;">My email is registered and I am Phd student from Nanjing university, China.</span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;"><br></span></div><div style="orphans: 2; widows: 2;"><span style="white-space: pre-wrap;">Chances of omission, another post of mine is "different initial projection get same wannierisation result, however,the hr.dat has significant imaginary part for many situation" and I have forwarded a latest reply here </span><a href="http://mailman.qe-forge.org/pipermail/wannier/2017-May/001377.html" _src="http://mailman.qe-forge.org/pipermail/wannier/2017-May/001377.html" style="line-height: 1.5;">http://mailman.qe-forge.org/pipermail/wannier/2017-May/001377.html</a> . For reasons that I don't know, the format is corrupted, especially the .win file. I don't know if you have seen it or not. But I really want to figure out what is going wrong. Could you please help me?</div><div style="orphans: 2; widows: 2;"><br></div><div style="orphans: 2; widows: 2;">Maybe I should post the my .win file here again, hope this time the format is preserved</div><div style="orphans: 2; widows: 2;"><br></div><div style="orphans: 2; widows: 2;">best wishes</div><div style="orphans: 2; widows: 2;">--------------------------------</div><div style="orphans: 2; widows: 2;"><br></div><div id="ntes-pcmail-signature" style="font-family:'微软雅黑'">
</div><div>num_bands = 4</div><div>num_wann=4</div><div>num_iter=10000</div><div>conv_window = 10</div><div>conv_tol = 1.d-15</div><div><br></div><div><br></div><div>!-----output options-----</div><div>bands_plot=true</div><div><br></div><div>write_hr=true</div><div>write_xyz=true</div><div><br></div><div>wannier_plot=true</div><div>wannier_plot_supercell=3</div><div><br></div><div>begin projections</div><div>f=0.0,0.0,0.0:dxy</div><div>f=0.0,0.0,0.5:dxy</div><div>f=0.0,0.5,0.0:dxy</div><div>f=0.5,0.0,0.0:dxy</div><div>end projections</div><div><br></div><div>Begin Kpoint_Path</div><div>gG 0. 0. 0. X 0. 0.5 0.5</div><div>X 0. 0.5 0.5 W -0.25 0.5 0.25</div><div>W -0.25 0.5 0.25 K -0.375 0.375 0.</div><div>K -0.375 0.375 0. gG 0. 0. 0.</div><div>gG 0. 0. 0. L 0. 0.5 0.</div><div>L 0. 0.5 0. U 0. 0.625 0.375</div><div>U 0. 0.625 0.375 W -0.25 0.5 0.25</div><div>W -0.25 0.5 0.25 L 0. 0.5 0.</div><div>L 0. 0.5 0. K -0.375 0.375 0.</div><div>End Kpoint_Path</div><div><br></div><div>begin unit_cell_cart</div><div>Bohr</div><div>-3.05 0. 3.05</div><div>0. 3.05 3.05</div><div>-3.05 3.05 0.</div><div>end unit_cell_cart</div><div><br></div><div>begin atoms_frac</div><div>C -0.125 -0.125 -0.125</div><div>C 0.125 0.125 0.125</div><div>end atoms_frac</div><div><br></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>
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