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Dear Che-Hong
<div class="">I believe the code internally does this check (in subroutine dis_project in src/disentangle.F90) and reports an error if it is not satisfied. Admittedly, I’ve never explicitly checked that u_matrix_opt, as written to the seed name_u_dis.mat file,
satisfies it... Note that the order of the matrix multiplication matters: U_{dis}^{\dagger}U_{dis} = 1, but not U_{dis}U_{dis}^{\dagger}, so a little care is needed in the evaluation. Perhaps you could check and, if you are sure it’s a problem, then post your
input and output files (and script to read the matrices and evaluate the matrix product) and someone will try to take a look.</div>
<div class="">Best wishes,</div>
<div class="">Arash</div>
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— <br class="">
Professor Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, CDT in Theory and Simulation of Materials<br class="">
Imperial College London</div>
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<div class="">On 1 Mar 2020, at 14:00, 周哲弘 <<a href="mailto:lion08130716@gmail.com" class="">lion08130716@gmail.com</a>> wrote:</div>
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<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" style="font-size:1rem" class="">Dear Wannier developers</span></p>
<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" class=""><u class=""></u> <u class=""></u></span></p>
<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" style="font-size:1rem" class="">I have used a combination of VASP (PAW-GGA package) and Wannier90 to obtain</span></p>
<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" style="font-size:1rem" class="">MLWFs in the system of monolayer MoS2.</span></p>
<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" class=""><u class=""></u> <u class=""></u></span></p>
<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" style="font-size:1rem" class="">Recently I am trying to output the U and U^{dis} matrices (seedname_u.mat and seedname_u_dis.mat), and I find that U^{dis} doesn’t follow the
rule (U^{dis})dagger* U^{dis}=1 (User Guide v3.0, p.14, footnote 2).</span></p>
<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" class=""><u class=""></u> <u class=""></u></span></p>
<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" style="font-size:1rem" class="">Could anyone help me with this problem?</span></p>
<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" class=""><u class=""></u> <u class=""></u></span></p>
<pre style="white-space:pre-wrap;margin:0cm 0cm 0.0001pt;font-family:MingLiU;color:rgb(49,49,49);word-spacing:1px" class=""><span lang="EN-US" style="font-family:Calibri,sans-serif;font-size:1rem" class="">Che-Hong Chou<u class=""></u><u class=""></u></span></pre>
<pre style="white-space:pre-wrap;margin:0cm 0cm 0.0001pt;font-family:MingLiU;color:rgb(49,49,49);word-spacing:1px" class=""><span lang="EN-US" style="font-family:Calibri,sans-serif;font-size:1rem" class="">Graduate Student<u class=""></u><u class=""></u></span></pre>
<pre style="white-space:pre-wrap;margin:0cm 0cm 0.0001pt;font-family:MingLiU;color:rgb(49,49,49);word-spacing:1px" class=""><span lang="EN-US" style="font-family:Calibri,sans-serif;font-size:1rem" class="">Department of Electrophysics<u class=""></u><u class=""></u></span></pre>
<pre style="white-space:pre-wrap;margin:0cm 0cm 0.0001pt;font-family:MingLiU;color:rgb(49,49,49);word-spacing:1px" class=""><span lang="EN-US" style="font-family:Calibri,sans-serif;font-size:1rem" class="">National Chiao Tung University<u class=""></u><u class=""></u></span></pre>
<pre style="white-space:pre-wrap;margin:0cm 0cm 0.0001pt;font-family:MingLiU;color:rgb(49,49,49);word-spacing:1px" class=""><span lang="EN-US" style="font-family:Calibri,sans-serif;font-size:1rem" class="">Taiwan<u class=""></u><u class=""></u></span></pre>
<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" class=""><u class=""></u> <u class=""></u></span></p>
<p class="MsoNormal" style="color:rgb(49,49,49);word-spacing:1px"><span lang="EN-US" style="font-family:新細明體,serif" class=""><u class=""></u> </span></p>
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