<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;" class=""><br class=""><div><blockquote type="cite" class=""><div class="">On Oct 16, 2016, at 3:14 AM, Riemann Derakhshan <<a href="mailto:riemann.derakhshan@gmail.com" class="">riemann.derakhshan@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear Wannier90 developer and users,<div class=""><br class=""></div><div class="">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 class=""><br class=""></div><div class="">Additionally graphite.win have been modified as below: </div><div class=""><br class=""></div><div class=""><div class="">num_bands = 20 </div><div class="">num_wann = 10 </div><div class="">dis_win_max = 19.2d0</div><div class="">dis_froz_max = 9.8d0</div><div class="">dis_num_iter = 300</div><div class="">num_iter = 200</div><div class="">num_print_cycles = 10</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">num_valence_bands = 16</div><div class="">num_elec_per_state = 1</div><div class="">write_proj = true</div><div class="">translate_home_cell = true</div><div class="">write_xyz = true</div><div class="">write_vdw_data = true</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">hr_plot = .true.</div><div class="">guiding_centres = true</div><div class="">bands_plot = true</div><div class=""><br class=""></div><div class="">begin kpoint_path</div><div class="">G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 -0.5000000000 0.0000000000</div><div class="">M 0.5000000000 -0.5000000000 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000 </div><div class="">K 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000</div><div class="">G 0.0000000000 0.0000000000 0.0000000000 A 0.0000000000 0.0000000000 0.5000000000</div><div class="">end kpoint_path</div><div class=""><br class=""></div><div class="">Begin Atoms_Frac</div><div class="">C2 0.0000000000 0.0000000000 0.2500000000</div><div class="">C1 0.0000000000 0.0000000000 0.7500000000</div><div class="">C1 0.3333333333 0.6666666667 0.2500000000</div><div class="">C2 -0.3333333333 -0.6666666667 0.7500000000</div><div class="">End Atoms_Frac</div><div class=""> </div><div class="">Begin Projections </div><div class="">C1:sp2;pz</div><div class="">C2:pz</div><div class="">End Projections </div><div class=""> </div><div class="">Begin Unit_Cell_Cart</div><div class=""> 2.1304215583 <a href="tel:-1.2299994602" value="+12299994602" target="_blank" class="">-1.2299994602</a> 0.0000000000</div><div class=""> 0.0000000000 2.4599989204 0.0000000000</div><div class=""> 0.0000000000 0.0000000000 6.8000000000</div><div class="">End Unit_Cell_Cart</div><div class=""><br class=""></div><div class="">mp_grid : 1 1 1 </div><div class="">gamma_only : true</div><div class="">begin kpoints</div><div class="">0.0 0.0 0.0</div><div class="">end kpoints</div></div><div class=""><br class=""></div><div class="">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 class=""><br class=""></div><div class="">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 class=""><br class=""></div><div class="">1. Is it possible to extract TB parameters from interpolated band in the presence of vdw interaction with Wannier90? <br class=""></div><div class=""><br class=""></div></div></div></blockquote>Yes.<br class=""><blockquote type="cite" class=""><div class=""><div dir="ltr" class=""><div class="">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 class=""><br class=""></div></div></div></blockquote>Yes. That is because you use only Gamma point to construct the wannier functions.<br class=""><blockquote type="cite" class=""><div class=""><div dir="ltr" class=""><div class="">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></div></blockquote>Yes. The tight-binding parameters are just another representation of the Hamiltonian. <br class=""><blockquote type="cite" class=""><div class=""><div dir="ltr" class=""><div class=""><br class=""></div><div class="">It would be a great help if You give an answer to my questions and I'll appreciate it.</div><div class=""><br class=""></div><div class="">Herewith I've attached my Input file for Your consideration.</div><div class=""><br class=""></div><div class="">Sincerely Yours</div><div class="">Riemann</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div class=""><div class="m_3896016414721836622m_8303159747581479388m_6383459754632476965gmail-m_-550548435543919650gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><font face="georgia, serif" class="">-- <br class="">PhD. student of Physics<br class="">Physics Department of Damghan University <br class="">Tel : <a href="tel:%2B98%20938%20903%206759" value="+989389036759" target="_blank" class="">+98 938 903 6759</a><br class="">P.O.Box:36716-41167<br class="">Damghan, Iran</font></div></div></div></div></div></div></div>
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