<html><head></head><body><div style="font-family: Verdana;font-size: 12.0px;"><div>Dear QE users,</div>
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<div>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>
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<div>However, when trying this trick, I am faced with the following error:</div>
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<div style="display:inline-block;white-space:pre;background-color:#FFFFFF;font-family:'Consolas',monospace;font-size:10pt;padding:4px;"><span style="color:#383A42;background-color:#FFFFFF;">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br/>
Error in routine exx_grid_init (117994):<br/>
k + q is not an S*k<br/>
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<div><!--EndFragment -->My questions are as follows:</div>
<div>- does anyone have experience in computing the band structure with hybrids, and if so, is this the right approach?</div>
<div>- what is the nature of this error, and is there some work-around?</div>
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<div>Thank you and best regards,</div>
<div>Dominik Gresch</div>
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<div>Microsoft Research</div>
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<div>[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">https://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure</a>)</div></div></body></html>