[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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