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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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)
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