<div dir="ltr">Dear Wannier90 developer and users,<div><br></div><div>I want to do the extraction of TB parameters from interpolated band. Since I want to extract TB parameters in the presence of vdw interaction, I've modified the Wannier90 example-10 such that vdw included.</div><div><br></div><div>Additionally graphite.win have been modified as below: </div><div><br></div><div><div>num_bands = 20 </div><div>num_wann = 10 </div><div>dis_win_max = 19.2d0</div><div>dis_froz_max = 9.8d0</div><div>dis_num_iter = 300</div><div>num_iter = 200</div><div>num_print_cycles = 10</div><div><br></div><div><br></div><div>num_valence_bands = 16</div><div>num_elec_per_state = 1</div><div>write_proj = true</div><div>translate_home_cell = true</div><div>write_xyz = true</div><div>write_vdw_data = true</div><div><br></div><div><br></div><div>hr_plot = .true.</div><div>guiding_centres = true</div><div>bands_plot = true</div><div><br></div><div>begin kpoint_path</div><div>G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 -0.5000000000 0.0000000000</div><div>M 0.5000000000 -0.5000000000 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000 </div><div>K 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000</div><div>G 0.0000000000 0.0000000000 0.0000000000 A 0.0000000000 0.0000000000 0.5000000000</div><div>end kpoint_path</div><div><br></div><div>Begin Atoms_Frac</div><div>C2 0.0000000000 0.0000000000 0.2500000000</div><div>C1 0.0000000000 0.0000000000 0.7500000000</div><div>C1 0.3333333333 0.6666666667 0.2500000000</div><div>C2 -0.3333333333 -0.6666666667 0.7500000000</div><div>End Atoms_Frac</div><div> </div><div>Begin Projections </div><div>C1:sp2;pz</div><div>C2:pz</div><div>End Projections </div><div> </div><div>Begin Unit_Cell_Cart</div><div> 2.1304215583 <a href="tel:-1.2299994602" value="+12299994602" target="_blank">-1.2299994602</a> 0.0000000000</div><div> 0.0000000000 2.4599989204 0.0000000000</div><div> 0.0000000000 0.0000000000 6.8000000000</div><div>End Unit_Cell_Cart</div><div><br></div><div>mp_grid : 1 1 1 </div><div>gamma_only : true</div><div>begin kpoints</div><div>0.0 0.0 0.0</div><div>end kpoints</div></div><div><br></div><div>After finishing the calculations, By plotting graphite_band.dat, I've faced with 10 horizontal constant lines which don't' depend on wave-vector. </div><div><br></div><div>Now I have three questions listed below. Since I'm an absolute beginner at Wannier90, so my questions may seem amateur and I'm sorry about that. </div><div><br></div><div>1. Is it possible to extract TB parameters from interpolated band in the presence of vdw interaction with Wannier90? <br></div><div><br></div><div>2. Since band structure calculated with wannier90 doesn't depend on wave-vector, accordingly I guess the TB parameters in graphite_hr.dat aren't accurate. am I right?</div><div><br></div><div>3. I have a general question, Is it possible to calculate the bandstructure in the presence of vdw interaction through Wannier90 and then extract Tb parameters from interpolated bands?</div><div><br></div><div>It would be a great help if You give an answer to my questions and I'll appreciate it.</div><div><br></div><div>Herewith I've attached my Input file for Your consideration.</div><div><br></div><div>Sincerely Yours</div><div>Riemann</div><div><br></div><div><br></div><div><br></div><div><div><div class="m_3896016414721836622m_8303159747581479388m_6383459754632476965gmail-m_-550548435543919650gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font face="georgia, serif">-- <br>PhD. student of Physics<br>Physics Department of Damghan University <br>Tel : <a href="tel:%2B98%20938%20903%206759" value="+989389036759" target="_blank">+98 938 903 6759</a><br>P.O.Box:36716-41167<br>Damghan, Iran</font></div></div></div></div></div></div></div>
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