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<div>Dear Vahid,</div>
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<div>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>Best regards,</div>
<div>Dominik</div>
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<div style="margin:0 0 10px 0;"><b>Gesendet:</b> Samstag, 26. Oktober 2019 um 23:33 Uhr<br/>
<b>Von:</b> "Vahid Askarpour" <vh261281@dal.ca><br/>
<b>An:</b> "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br/>
<b>Betreff:</b> Re: [QE-users] Band structure with hybrid functionals</div>
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<div>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>Vahid
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<div>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">vh261281@dal.ca</a>> wrote:</div>
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<div>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>Cheers,</div>
<div>Vahid
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<div>Vahid Askarpour<br/>
Department of Physics and Atmospheric Science<br/>
Dalhousie University,<br/>
Halifax, NS, Canada
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<div>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">greschd@gmx.ch</a>> wrote:</div>
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<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: rgb(255,255,255);font-family: Consolas , monospace;font-size: 10.0pt;padding: 4.0px;"><span style="color: rgb(56,58,66);background-color: rgb(255,255,255);">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br/>
Error in routine exx_grid_init (117994):<br/>
k + q is not an S*k<br/>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div>
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<div>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>
<div>--</div>
<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" target="_blank">https://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure</a>)</div>
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