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Dear Christoph,
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<div class="">The input parameter num_bands should be equal to the number of rows/columns in the overlap matrix M_{mn}(k,b) matrix that is fed into Wannier90. In the case of the 5 isolated d-orbitals, presumably you set </div>
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<div class="">exclude_bands = 6-44</div>
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<div class="">then computed the 5x5 M matrix at each (k,b), and used num_wann=5 (and num_bands=5). Here there is no disentanglement as you are computing 5 WFs from 5 isolated bands.</div>
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<div class="">Now that you want to wannierise the other bands, you need the full M matrix (or at least with only bands 1-5 excluded, for example). So you need to recalculate M, and set num_bands appropriately. Then you’ll have something like num_wann=12, num_bands=44
(if you’ve not excluded the d states), and the code will try to disentangle<i class=""> and</i> wannierise.</div>
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<div class="">Hope this helps,</div>
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<div class="">Arash</div>
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— <br class="">
Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, Thomas Young Centre @Imperial<br class="">
Imperial College London</div>
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<div class="">On 27 Mar 2017, at 16:27, Christoph Wolf(신소재공학과) <<a href="mailto:chwolf@postech.ac.kr" class="">chwolf@postech.ac.kr</a>> wrote:</div>
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Dear all!<o:p class=""></o:p></div>
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I am facing some problems with disentanglement using QE6.0<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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My system is a cubic perovskite CsPbBr3. I calculated nscf with 44 bands (22 valence and equal number of unoccupied bands). I first calculated the pdos to identify the contributions of orbitals to the bands (fatband representation); the output is as below:<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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<span id="cid:image003.png@01D2A75A.0B80EEA0"><image003.png></span><o:p class=""></o:p></div>
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Here, I chose Pb(6s,6p)+Br(4p).<span class="Apple-converted-space"> </span><o:p class=""></o:p></div>
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As test-case I calculate the MLWF of the Pb d-band (located below -12 eV) excluding all bands 6-44<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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The resulting MLWF look nicely like d-orbitals so I think it is all right there. Now I want to get the same for the bands shown above; as they are not separated well I want to take the “disentanglement approach” but I think I am doing it wrong;<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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Using this as input:<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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num_wann 12<o:p class=""></o:p></div>
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num_bands 12<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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begin projections<o:p class=""></o:p></div>
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Pb:p !1x3=3<o:p class=""></o:p></div>
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Br:p ! 3x3=9<o:p class=""></o:p></div>
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end projections<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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dis_win_min -15.000<o:p class=""></o:p></div>
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dis_win_max 15.000<o:p class=""></o:p></div>
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dis_froz_min -2.000<o:p class=""></o:p></div>
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dis_froz_max 5.000<o:p class=""></o:p></div>
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I unfortunately get<span class="Apple-converted-space"> </span><o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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Wanted band : 1 found band : 13<o:p class=""></o:p></div>
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Wanted kpoint: 2 found kpoint: 1<o:p class=""></o:p></div>
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A common cause of this error is using the wrong<o:p class=""></o:p></div>
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number of bands. Check your input files.<o:p class=""></o:p></div>
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If your pseudopotentials have shallow core states remember<o:p class=""></o:p></div>
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to account for these electrons.<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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Now I tried to move the frozen window a bit but that didn’t change; I also tried to exclude other bands by the exclude_bands keyword excluding all but the above but it didn’t work either.<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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I am relatively new to wannier90 so I appreciate any help!<o:p class=""></o:p></div>
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Thank you in advance!<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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Chris<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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Materials Science and Engineering<o:p class=""></o:p></div>
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POSTECH university, Korea<o:p class=""></o:p></div>
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<o:p class=""> </o:p></div>
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<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Wannier
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