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To add to my earlier post, and not having seen your input file, it is possible that you set a q-grid (nqx’s) that is not an integer multiplier of the k-grid. So if the k-grid is 8x8x8 and the q-grid is 6x6x6 or 3x3x3, the calculation will crash. A q-grid of
2x2x2 or 4x4x4 would work.
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<div class="">Vahid<br class="">
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<div class="">On Oct 26, 2019, at 6:34 PM, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>> wrote:</div>
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I have calculated HSE band structure using the method you described. The only difference is that for the band-structure k-points, I used a weight of 0.000001 instead of zero.
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<div class="">Cheers,</div>
<div class="">Vahid<br class="">
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<div class="">Vahid Askarpour<br class="">
Department of Physics and Atmospheric Science<br class="">
Dalhousie University,<br class="">
Halifax, NS, Canada<br class="">
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<div class="">On Oct 26, 2019, at 6:21 PM, 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>
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<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>
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<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>
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<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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