[QE-users] big difference between scf fermi energy and nscf fermi energy

Bhargab Kakati bhrgabkakati at iasst.res.in
Wed Jul 24 11:46:46 CEST 2024


Dear QE users,

I am trying to find out the bandstructure of a semiconductor and noticed 
that there is a big difference between the Ferrmi energy computed from 
scf and nscf. If I consider the fermi energy from scf then the 
semiconductor becomes p-type and if I consider nscf fermi energy it will 
become ntype.

"the Fermi energy is    11.8928 ev
      (compare with:    10.9046 eV, computed in scf)"

I have attached the input and output files for refernce. Any help 
understanding this would be much appreciated.

Regards,

Bhargab Kakati
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