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Hi Dominik,
<div class="">Did you try to check if you could use Wannier90 to get an interpolated band structure? You might also look into our recent preprint where we discuss an algorithm to compute the Wannier functions automatically, based on the SCDM method: <a href="https://arxiv.org/abs/1909.00433" class="">https://arxiv.org/abs/1909.00433</a> so
you don’t even need to find the correct initial projections.</div>
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<div class="">I would be interested to know if this approach works for you.</div>
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<div class="">Best,</div>
<div class="">Giovanni</div>
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-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<blockquote type="cite" class="">
<div class="">On 26 Oct 2019, at 23:21, Dominik Gresch <<a href="mailto:greschd@gmx.ch" class="">greschd@gmx.ch</a>> wrote:</div>
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<div class="">Dear QE users,</div>
<div class=""> </div>
<div class="">I am trying to calculate the band structure of a material with hybrid functionals. Since it is not possible to perform an NSCF run in that case, the desired k-points should be included in the SCF calculation. Since increasing the k-point mesh
as a whole is rather expensive, I tried explicitly setting the list of k-points (in "crystal" mode), and then appending the desired k-points for the band structure as points with zero weight [0].</div>
<div class=""> </div>
<div class="">However, when trying this trick, I am faced with the following error:</div>
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<span style="color:#383A42;background-color:#FFFFFF;" class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
Error in routine exx_grid_init (117994):<br class="">
k + q is not an S*k<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div>
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<div class=""><!--EndFragment -->My questions are as follows:</div>
<div class="">- does anyone have experience in computing the band structure with hybrids, and if so, is this the right approach?</div>
<div class="">- what is the nature of this error, and is there some work-around?</div>
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<div class="">Thank you and best regards,</div>
<div class="">Dominik Gresch</div>
<div class="">--</div>
<div class="">Microsoft Research</div>
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<div class="">[0] I am familiar with using this technique from experience using VASP (described here:
<a href="https://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure" class="">https://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure</a>)</div>
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