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Dear Dominik,
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<div class="">I went back to my old files since I did the HSE band structure a couple of years ago. You are correct that the procedure works for nqx’s =1. For higher nqx values, I used the wannier code along with the open_grid.x code.</div>
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<div class="">Cheers,</div>
<div class="">Vahid</div>
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<div class="">On Oct 28, 2019, at 6:19 AM, Dominik Gresch <<a href="mailto:greschd@gmx.ch" class="">greschd@gmx.ch</a>> wrote:</div>
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<div class="">Dear Vahid,</div>
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<div class="">Thank you for your help. Unfortunately this produces the same error, unless the q-grid is set to one -- in which case the results may not be converged. Did you have to choose the band-structure point in any particular way to match with the k-grid?</div>
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<div class="">Best regards,</div>
<div class="">Dominik</div>
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<div style="margin:0 0 10px 0;" class=""><b class="">Gesendet:</b> Samstag, 26. Oktober 2019 um 23:33 Uhr<br class="">
<b class="">Von:</b> "Vahid Askarpour" <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>><br class="">
<b class="">An:</b> "Quantum ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>><br class="">
<b class="">Betreff:</b> Re: [QE-users] Band structure with hybrid functionals</div>
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<div class="">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
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<div class="">On Oct 26, 2019, at 6:34 PM, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" onclick="parent.window.location.href='mailto:vh261281@dal.ca'; return false;" target="_blank" class="">vh261281@dal.ca</a>> wrote:</div>
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<div class="">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
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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
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<div class="">On Oct 26, 2019, at 6:21 PM, Dominik Gresch <<a href="mailto:greschd@gmx.ch" onclick="parent.window.location.href='mailto:greschd@gmx.ch'; return false;" target="_blank" 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: rgb(56,58,66);background-color: rgb(255,255,255);" 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="">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" target="_blank" class="">
https://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure</a>)</div>
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