[QE-users] Regarding band gap error

Satyasiban Dash ph19d005 ph19d005 at smail.iitm.ac.in
Fri Apr 8 11:20:21 CEST 2022


Dear Users
  I have been trying to calculate the properties of a heterojunction
consisting of a cubic and wurtzite structure along Z-direction.Instead
applying proper vacuum of around 20 angstrom I don't get any band gap.
After relaxation the structure is losing its symmetry. Please suggest to me
is there any better way to couple these two space groups?


Thank You
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