<div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail_default" style="color:rgb(7,55,99)">Dear Hung Pham,</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">Thank you very much for your reply.</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">I haven't checked the MLWFs but I expect them to be different, because the calculated Wannier centers are very different in those two calculations.</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">However, no matter how localized the WF is, I think the "sum of the Wannier centers" should be the same, because the bulk polarization is gauge invariant.</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">In addition, can you give me any suggestions for setting up the initial projection in BaTiO3?</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">I thought the below would be reasonable.</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)"><div class="gmail_default">Begin Projections</div><div class="gmail_default">Ba: s;px;py;pz</div><div class="gmail_default">O: sp3</div><div class="gmail_default">End Projections</div><div class="gmail_default"><br></div><div class="gmail_default">Thank you in advance.</div></div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="font-size:small"><b>|</b></span><b style="font-size:small"> Duk-Hyun Choe</b><span style="font-size:small">, Post-doctoral fellow, </span><br></div><div> Department of Physics, Applied Physics, and Astronomy <br><div> Rensselaer Polytechnic Institute, Troy, NY, USA<br></div> E-mail: <a href="mailto:hoalad@gmail.com" target="_blank">hoalad@gmail.com</a>, Tel: +1-518-687-4389<div> Home: <a href="https://sites.google.com/site/dhchoeprofile/" target="_blank">https://sites.google.com/site/dhchoeprofile/</a></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">2019년 3월 25일 (월) 오후 3:00, Hung Pham <<a href="mailto:phamx494@umn.edu">phamx494@umn.edu</a>>님이 작성:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Did you check if two sets of projection functions lead to the same set of MLWFs? (do they look the same? with the same spread?)<div>Is it possible that two inputs converged to two different local minima?</div><div> </div></div><div id="gmail-m_-5397300850589285672DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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</tbody></table><a href="#m_-5397300850589285672_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"></a></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 25, 2019 at 1:31 PM Duk-Hyun Choe <<a href="mailto:hoalad@gmail.com" target="_blank">hoalad@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail_default" style="color:rgb(7,55,99)">Dear Wannier developers and users,</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)"> I am new to the Wannier90 code and trying to calculate the polarization of bulk BaTiO3.</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)"> I think the bulk polarization should not depend on the choice of initial projections once the convergence has reached but, strangely enough, the results seem to depend on the initial projections schemes. </div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)"> For example, I tested two initial projections for BaTiO3.</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">Case #1: atomic orbital projections</div><div class="gmail_default"><div class="gmail_default"><font color="#073763">dis_num_iter = 80000</font></div><div class="gmail_default"><font color="#073763">dis_mix_ratio = 0.9d0</font></div><div class="gmail_default"><font color="#073763">dis_conv_tol = 1.0d-9</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">conv_window = 100</font></div><div class="gmail_default"><font color="#073763">conv_tol = 1.0d-9</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">search_shells = 50</font></div><div class="gmail_default"><br></div><div class="gmail_default"><font color="#073763"><b>Begin Projections</b></font></div><div class="gmail_default"><font color="#073763"><b>Ba: s;px;py;pz</b></font></div><div class="gmail_default"><font color="#073763"><b>O: sp3</b></font></div><div class="gmail_default"><font color="#073763"><b>End Projections</b></font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">guiding_centres = true</font></div><div class="gmail_default"><font color="#073763">#num_no_guide_iter = 20</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">num_iter = 80000</font></div><div class="gmail_default"><font color="#073763">num_print_cycles = 100</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">use_bloch_phases = F</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">write_r2mn = true</font></div><div class="gmail_default"><font color="#073763">write_xyz = true</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">num_bands = 32</font></div><div class="gmail_default"><font color="#073763">num_wann = 16</font></div><div style="color:rgb(7,55,99)">===========================================<br></div><div style="color:rgb(7,55,99)"><br></div></div><div class="gmail_default" style="color:rgb(7,55,99)">Case #2: random projections</div><div class="gmail_default"><div class="gmail_default"><font color="#073763">dis_num_iter = 80000</font></div><div class="gmail_default"><font color="#073763">dis_mix_ratio = 0.9d0</font></div><div class="gmail_default"><font color="#073763">dis_conv_tol = 1.0d-9</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">conv_window = 100</font></div><div class="gmail_default"><font color="#073763">conv_tol = 1.0d-9</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">search_shells = 50</font></div><div class="gmail_default"><br></div><div class="gmail_default"><font color="#073763"><b>Begin Projections</b></font></div><div class="gmail_default"><font color="#073763"><b>Random</b></font></div><div class="gmail_default"><font color="#073763"><b>End Projections</b></font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">guiding_centres = true</font></div><div class="gmail_default"><font color="#073763">#num_no_guide_iter = 20</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">num_iter = 80000</font></div><div class="gmail_default"><font color="#073763">num_print_cycles = 100</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">use_bloch_phases = F</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">write_r2mn = true</font></div><div class="gmail_default"><font color="#073763">write_xyz = true</font></div><div class="gmail_default"><font color="#073763"><br></font></div><div class="gmail_default"><font color="#073763">num_bands = 32</font></div><div class="gmail_default"><font color="#073763">num_wann = 16</font></div><div style="color:rgb(7,55,99)"><br></div></div><div class="gmail_default" style="color:rgb(7,55,99)">===================================================</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">The only difference in the two input files is the Projections block.</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">Although both cases are converged, the sum of wannier centers for the occupied bands are different for case 1 and case 2.</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">Can anyone help me with this?</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">Any comment and/or suggenstions would be very much appreciated.</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">Thank you. </div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div class="gmail_default" style="color:rgb(7,55,99)">Best,</div><div class="gmail_default" style="color:rgb(7,55,99)"><br></div><div><div dir="ltr" class="gmail-m_-5397300850589285672gmail-m_198719529149697252gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="font-size:small"><b>|</b></span><b style="font-size:small"> Duk-Hyun Choe</b><span style="font-size:small">, Post-doctoral fellow, </span><br></div><div> Department of Physics, Applied Physics, and Astronomy <br><div> Rensselaer Polytechnic Institute, Troy, NY, USA<br></div> E-mail: <a href="mailto:hoalad@gmail.com" target="_blank">hoalad@gmail.com</a>, Tel: +1-518-687-4389<div> Home: <a href="https://sites.google.com/site/dhchoeprofile/" target="_blank">https://sites.google.com/site/dhchoeprofile/</a></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail-m_-5397300850589285672gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><br></div><div>Hung Q. Pham</div><div>Gagliardi Group</div><div>Office: Smith 101</div><div>Email: <a href="mailto:phamx494@umn.edu" target="_blank">phamx494@umn.edu</a></div><div dir="ltr"><br></div><div dir="ltr"><span style="font-size:12.8px">Department of Chemistry</span><br></div><div dir="ltr"><span style="font-size:12.8px">University of Minnesota - Twin Cities, </span><span style="font-size:12.8px">Minneapolis, MN 55455</span></div></div></div></div></div></div></div></div></div></div></div><div id="gmail-m_-5397300850589285672DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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