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<p class="p1">Dear Wannier90 community,</p>
<p class="p2"><br></p>
<p class="p1">I’m writing to ask for advice on a persistent issue I’ve encountered while interpolating VASP bands with Wannier90 3.1.0.</p>
<p class="p3"><span class="s1"></span></p><ul><li>
<p class="p1"><span class="s1"><b>Software:</b></span> VASP 5.4.4 (PBE ) → Wannier90 3.1.0</p>
</li><li>
<p class="p1"><span class="s1"><b>Problem:</b></span> The Wannier‑interpolated bands (see attached png) still show noticeable “wiggles” along high‑symmetry paths, even after extensive tuning.</p>
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<p class="p1"><b>What I’ve tried:</b></p>
<p class="p2"><span class="s1"></span></p><ol start="1"><li>
<p class="p1">Varying the disentanglement and frozen‑window limits (<span class="s1">dis_win_*</span>, <span class="s1">dis_froz_*</span>).</p>
</li><li>
<p class="p1">Tweaking the initial projection set (V <i>d</i>, Te/O <i>p</i>).</p>
<p class="p1">These changes improved the spreads, and the current set of Wannier functions is the best I have obtained so far, but the wiggles persist.</p>
</li></ol><p></p>
</li></ul><p></p>
<p class="p2"><br></p>
<p class="p1">Below I’ve included <span class="s2"><b>(i)</b></span> my current <i>.win</i> file, <span class="s2"><b>(ii)</b></span> the relevant part of <i>.wout</i>, and <span class="s2"><b>(iii)</b></span> the interpolated band plot. I would greatly appreciate any suggestions, best‑practice references, or example input files that could help me eliminate these artifacts.</p>
<p class="p1"><br></p><p class="p4"><b></b></p></div><div><div>wannier.up.win:</div><div>dis_win_min = -10</div><div>dis_win_max = 10</div><div>dis_froz_min = -10</div><div>dis_froz_max = 2.5</div><div>kmesh_tol=1e-6</div><div>bands_plot_format = gnuplot</div><div>num_bands = 37</div><div>num_wann = 19</div><div>num_iter = 5</div><div>guiding_centres = true</div><div>write_xyz = true</div><div>bands_plot = true</div><div>write_hr = true</div><div>exclude_bands=1-11</div><div><br></div><div>begin projections</div><div>V:l=2</div><div>Te:l=1</div><div>O:l=1</div><div>end projections</div><div>.....</div><div><br></div><div><br></div><div>wannier90.up.wout :</div><div><div> WF centre and spread 1 ( 0.000000, 1.967931, -9.480123 ) 0.97164332</div><div> WF centre and spread 2 ( 0.000000, 1.967931, -9.480140 ) 0.88141927</div><div> WF centre and spread 3 ( -0.000000, 1.967931, -9.480131 ) 1.31219254</div><div> WF centre and spread 4 ( -0.000000, 1.967931, -9.480121 ) 1.42376498</div><div> WF centre and spread 5 ( 0.000000, 1.967931, -9.480132 ) 0.84586349</div><div> WF centre and spread 6 ( 1.967931, 0.000000, -9.480095 ) 1.65162096</div><div> WF centre and spread 7 ( 1.967931, 0.000000, -9.480125 ) 1.70309201</div><div> WF centre and spread 8 ( 1.967931, -0.000000, -9.480143 ) 1.04877564</div><div> WF centre and spread 9 ( 1.967931, -0.000000, -9.480103 ) 2.33434074</div><div> WF centre and spread 10 ( 1.967931, -0.000000, -9.480126 ) 1.44661041</div><div> WF centre and spread 11 ( 0.000000, 0.000000, -7.350535 ) 2.79604759</div><div> WF centre and spread 12 ( -0.000000, 0.000000, -7.610405 ) 3.00673668</div><div> WF centre and spread 13 ( -0.000000, 0.000000, -7.619368 ) 3.03738392</div><div> WF centre and spread 14 ( -0.000000, -0.000000, 7.350462 ) 2.79618032</div><div> WF centre and spread 15 ( 0.000000, -0.000000, 7.610281 ) 3.00679660</div><div> WF centre and spread 16 ( 0.000000, -0.000000, 7.619236 ) 3.03739779</div><div> WF centre and spread 17 ( 1.967931, 1.967931, -9.480048 ) 0.96409461</div><div> WF centre and spread 18 ( 1.967931, 1.967931, -9.480039 ) 1.22740989</div><div> WF centre and spread 19 ( 1.967931, 1.967931, -9.480038 ) 1.32727515</div><div> Sum of centres and spreads ( 15.743449, 15.743449,********** ) 34.81864592</div></div><div><br></div><p class="p1">Thank you very much for your time and assistance!</p><p class="p2"><br></p><p class="p1">Best regards,</p><p class="p2"><br></p><p class="p4"><b>Chao Zhou</b></p></div>