Re: [QE-users] Band structure with hybrid functionals

Mon, 28 Oct 2019 02:20:11 -0700

Dear Vahid,
 
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?
 
Best regards,
Dominik
 
Gesendet: Samstag, 26. Oktober 2019 um 23:33 Uhr
Von: "Vahid Askarpour" <[email protected]>
An: "Quantum ESPRESSO users Forum" <[email protected]>
Betreff: Re: [QE-users] Band structure with hybrid functionals
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.
 
Vahid
 
On Oct 26, 2019, at 6:34 PM, Vahid Askarpour <[email protected]> wrote:
 
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 <[email protected]> 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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