[QE-users] Band structure with hybrid functionals

[Giovanni Pizzi]

Hi Dominik,
Did you try to check if you could use Wannier90 to get an interpolated band structure? You might also look into our recent preprint where we discuss an algorithm to compute the Wannier functions automatically, based on the SCDM method: https://arxiv.org/abs/1909.00433 so you don’t even need to find the correct initial projections.

I would be interested to know if this approach works for you.

Best,
Giovanni

--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

On 26 Oct 2019, at 23:21, Dominik Gresch <greschd at gmx.ch<mailto:greschd at 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)
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