[QE-users] Possibility of shifting energy for band structure plotting using HSE functional

[Shivesh Sivakumar]

Hello all,

I was performing a PBE calculation for a 2-D material and I found out the
bandstructure. However, since Kohn-Sham DFT underestimates bandgap, I
implemented the HSE functional to do an scf calculation and found out how
much my band gap has increased. Is it now possible for me to just manually
account for this adjustment in the bandstructure obtained from PBE ? I'm
curious because HSE calculations are turning out to be quite expensive
depending upon the density of mesh for the Fock operator.

To summarize, is it possible to shift the energy levels in my PBE
bandstructure to account for the bandgap increase I determined from the HSE
scf output? (Since HSE doesn't change the wavefunctions, and causes only a
rigid shift?)

Any insights would be much appreciated.

Best,
Shivesh Sivakumar
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