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<p class="MsoNormal">Dear all!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am facing some problems with disentanglement using QE6.0<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><img width="354" height="295" style="width:3.6875in;height:3.0729in" id="Picture_x0020_10" src="cid:image003.png@01D2A75A.0B80EEA0"><o:p></o:p></p>
<p class="MsoNormal">Here, I chose Pb(6s,6p)+Br(4p). <o:p></o:p></p>
<p class="MsoNormal">As test-case I calculate the MLWF of the Pb d-band (located below -12 eV) excluding all bands 6-44<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Using this as input:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">num_wann 12<o:p></o:p></p>
<p class="MsoNormal">num_bands 12<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">begin projections<o:p></o:p></p>
<p class="MsoNormal">Pb:p !1x3=3<o:p></o:p></p>
<p class="MsoNormal">Br:p ! 3x3=9<o:p></o:p></p>
<p class="MsoNormal">end projections<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">dis_win_min -15.000<o:p></o:p></p>
<p class="MsoNormal">dis_win_max 15.000<o:p></o:p></p>
<p class="MsoNormal">dis_froz_min -2.000<o:p></o:p></p>
<p class="MsoNormal">dis_froz_max 5.000<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I unfortunately get <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Wanted band : 1 found band : 13<o:p></o:p></p>
<p class="MsoNormal">Wanted kpoint: 2 found kpoint: 1<o:p></o:p></p>
<p class="MsoNormal"><o:p></o:p></p>
<p class="MsoNormal">A common cause of this error is using the wrong<o:p></o:p></p>
<p class="MsoNormal">number of bands. Check your input files.<o:p></o:p></p>
<p class="MsoNormal">If your pseudopotentials have shallow core states remember<o:p></o:p></p>
<p class="MsoNormal">to account for these electrons.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am relatively new to wannier90 so I appreciate any help!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you in advance!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Chris<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Materials Science and Engineering<o:p></o:p></p>
<p class="MsoNormal">POSTECH university, Korea<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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