I am trying to calculate band structure in QE using the HSE hybrid functional but I get a band structure that looks funny. I have attached the script I am using here(qeBands.sh) and the band structure I got. Kindly let me know what I need to change or add in the script.
Hi,
Have a look at this site and perform the steps mentioned over here. https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/
Hi C.Hepsibah Priyadarshini ,
Thank you for your response. However, in that link they use wannier90 and that is not what i am trying to do.
Looking at the example in this directory of QE: /qe-7.1/PP/examples/exx_scf_bands_example/run_example , they have used the same procedure with kpoints specified as follows. Can anyone explain how to prepare this kind of 'ADDITIONAL_K_POINTS tpiba_b' I dont understand them at all. Thank you.
====================================
K_POINTS automatic
2 2 2 1 1 1
ADDITIONAL_K_POINTS tpiba_b
5
L 20
gG 20
X 0
1.0 1.0 0.0 30
gG 1
===================================
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