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Dear Iurii,
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<div class="">As the error message clearly shows, the problem is that the number of initial projections </div>
<div class="">5(# of d-orbitals) * 2(# of Ti atoms) + 3(# of p-orbitals) * 4(# of O atoms) = 22 </div>
<div class="">is lower than the number of Wannier functions 24.</div>
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<div class="">So you have to either increase the number of initial projections to 24 </div>
<div class="">(e.g. you can add s-orbital to Ti) or decrease the number of Wannier functions to 22.</div>
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<div class="">HTH,<br class="">
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<div>==================================================</div>
<div>Minkyu Park</div>
<div>Research Institute of Basic Sciences, University of Ulsan,</div>
<div>93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea</div>
<div><a href="mailto:minkyupark@ulsan.ac.kr" class="">minkyupark@ulsan.ac.kr</a></div>
<div class="">+82-52-259-1473</div>
<div class="">==================================================</div>
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<blockquote type="cite" class="">
<div class="">On 24 Feb 2021, at 10:35 PM, Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" class="">iurii.timrov@epfl.ch</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear Wannier90 experts,</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I would like to ask a question about the wannierisation of bands in rutile TiO2. All necessary files can be found here:</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><a href="https://drive.google.com/drive/folders/16Lw7c18sFJI81LlvBTIUB_6WntQwJhQ9?usp=sharing" class="OWAAutoLink" id="LPlnk833435" previewremoved="true">https://drive.google.com/drive/folders/16Lw7c18sFJI81LlvBTIUB_6WntQwJhQ9?usp=sharing</a><br class="">
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I compute 40 KS bands using Quantum ESPRESSO (24 out of them are occupied). I remove first 12 bands out of 40 by using "exclude_bands", because these are not of interest. Then I want to wannierise next
24 bands (these are mixed Ti-d and O-p states). But the problem is that at Gamma the last band that I want to wannierise touches next empty band that I do not need. So I want to do the same as in example20 of wannier90, namely to perform the disentanglement
in the sphere centered at the Gamma point. But I get an error message: "<span style="font-family: Menlo; font-size: 12pt;" class="">param_get_projections: Fewer projections defined than the number of Wannier functions requested</span><font size="3" class="">".
I guess that this problem can be fixed easily, but since I have a very limited </font>experience<font size="3" class=""> with Wannier90 I do not manage to figure out what to do. Could anyone suggest please how to solve this problem? </font></div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class=""><font size="3" class="">Many thanks in advance,</font></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><font size="3" class="">Iurii Timrov</font></div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080" class="">--<br class="">
<span style="font-family: Cambria, Georgia, serif;" class="">Dr. Iurii TIMROV</span><br class="">
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