In case.scf you have to consider the global band gap, ":GAP (global)".
With you struct file this gap is 3.17 eV (still fare from 0.96 eV). The
two other values of the band gap (6.93 eV and 10.37 eV) in case.scf are
for spin-up and spin-down channels.
On 07.06.2023 11:08, shamik chakrabarti wrote:
Dear Wien2k users,
I have tried to optimize the crystal structure of
Alpha-N2 by using data from "
https://materialsproject.org/materials/mp-12103/#electronic_Structure";
However, after optimization (or even with the unoptimized cell) we are
getting vast different electronic band gap.
The structure on
"https://materialsproject.org/materials/mp-12103/#electronic_Structure";
tells band gap as 0.96 eV while our optimized structure ( or even with
the unoptimized structure) is giving the band gap as ~ 10.553 eV.
However the magnetic moment is coming the same (~0.6 muB) for both the
cases. I am attaching the optimized struct file herewith this mail.
Looking forward to your response in this regards.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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