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.
Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada On Oct 26, 2019, at 6:21 PM, Dominik Gresch <gres...@gmx.ch<mailto:gres...@gmx.ch>> wrote: Dear QE users, 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]. However, when trying this trick, I am faced with the following error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine exx_grid_init (117994): k + q is not an S*k %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% My questions are as follows: - does anyone have experience in computing the band structure with hybrids, and if so, is this the right approach? - what is the nature of this error, and is there some work-around? Thank you and best regards, Dominik Gresch -- Microsoft Research [0] I am familiar with using this technique from experience using VASP (described here: https://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure) _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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