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<div class="">Hi,</div>
I see there are the disentanglement flags - are you also considering conduction bands? The bulk polarisation must be calculated from the WFs obtained from the valence bands only.
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<div class="">Best,</div>
<div class="">Giovanni Pizzi</div>
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-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<div class="">On 25 Mar 2019, at 19:31, Duk-Hyun Choe <<a href="mailto:hoalad@gmail.com" class="">hoalad@gmail.com</a>> wrote:</div>
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<div class="gmail_default" style="color:rgb(7,55,99)">Dear Wannier developers and users,</div>
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<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>
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<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>
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<div class="gmail_default" style="color:rgb(7,55,99)"> For example, I tested two initial projections for BaTiO3.</div>
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<div class="gmail_default" style="color:rgb(7,55,99)">Case #1: atomic orbital projections</div>
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<div class="gmail_default"><font color="#073763" class="">dis_num_iter = 80000</font></div>
<div class="gmail_default"><font color="#073763" class="">dis_mix_ratio = 0.9d0</font></div>
<div class="gmail_default"><font color="#073763" class="">dis_conv_tol = 1.0d-9</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">conv_window = 100</font></div>
<div class="gmail_default"><font color="#073763" class="">conv_tol = 1.0d-9</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">search_shells = 50</font></div>
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</div>
<div class="gmail_default"><font color="#073763" class=""><b class="">Begin Projections</b></font></div>
<div class="gmail_default"><font color="#073763" class=""><b class="">Ba: s;px;py;pz</b></font></div>
<div class="gmail_default"><font color="#073763" class=""><b class="">O: sp3</b></font></div>
<div class="gmail_default"><font color="#073763" class=""><b class="">End Projections</b></font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">guiding_centres = true</font></div>
<div class="gmail_default"><font color="#073763" class="">#num_no_guide_iter = 20</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">num_iter = 80000</font></div>
<div class="gmail_default"><font color="#073763" class="">num_print_cycles = 100</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">use_bloch_phases = F</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">write_r2mn = true</font></div>
<div class="gmail_default"><font color="#073763" class="">write_xyz = true</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">num_bands = 32</font></div>
<div class="gmail_default"><font color="#073763" class="">num_wann = 16</font></div>
<div style="color:rgb(7,55,99)" class="">===========================================<br class="">
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<div class="gmail_default" style="color:rgb(7,55,99)">Case #2: random projections</div>
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<div class="gmail_default"><font color="#073763" class="">dis_num_iter = 80000</font></div>
<div class="gmail_default"><font color="#073763" class="">dis_mix_ratio = 0.9d0</font></div>
<div class="gmail_default"><font color="#073763" class="">dis_conv_tol = 1.0d-9</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">conv_window = 100</font></div>
<div class="gmail_default"><font color="#073763" class="">conv_tol = 1.0d-9</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">search_shells = 50</font></div>
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<div class="gmail_default"><font color="#073763" class=""><b class="">Begin Projections</b></font></div>
<div class="gmail_default"><font color="#073763" class=""><b class="">Random</b></font></div>
<div class="gmail_default"><font color="#073763" class=""><b class="">End Projections</b></font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">guiding_centres = true</font></div>
<div class="gmail_default"><font color="#073763" class="">#num_no_guide_iter = 20</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">num_iter = 80000</font></div>
<div class="gmail_default"><font color="#073763" class="">num_print_cycles = 100</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">use_bloch_phases = F</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">write_r2mn = true</font></div>
<div class="gmail_default"><font color="#073763" class="">write_xyz = true</font></div>
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</font></div>
<div class="gmail_default"><font color="#073763" class="">num_bands = 32</font></div>
<div class="gmail_default"><font color="#073763" class="">num_wann = 16</font></div>
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<div class="gmail_default" style="color:rgb(7,55,99)">===================================================</div>
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<div class="gmail_default" style="color:rgb(7,55,99)">The only difference in the two input files is the Projections block.</div>
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<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>
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<div class="gmail_default" style="color:rgb(7,55,99)">Can anyone help me with this?</div>
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<div class="gmail_default" style="color:rgb(7,55,99)">Any comment and/or suggenstions would be very much appreciated.</div>
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<div class="gmail_default" style="color:rgb(7,55,99)">Thank you. </div>
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<div class="gmail_default" style="color:rgb(7,55,99)">Best,</div>
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<div class=""><span style="font-size:small" class=""><b class="">|</b></span><b style="font-size:small" class=""> Duk-Hyun Choe</b><span style="font-size:small" class="">, Post-doctoral fellow, </span><br class="">
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<div class=""> Department of Physics, Applied Physics, and Astronomy <br class="">
<div class=""> Rensselaer Polytechnic Institute, Troy, NY, USA<br class="">
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E-mail: <a href="mailto:hoalad@gmail.com" target="_blank" class="">hoalad@gmail.com</a>, Tel: +1-518-687-4389
<div class=""> Home: <a href="https://sites.google.com/site/dhchoeprofile/" target="_blank" class="">https://sites.google.com/site/dhchoeprofile/</a></div>
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