Is 2.875 eV the value of :GAP in case.scf? If yes, it looks like if the Fermi
energy
is not placed correctly on the DOS, because the gap between the valence and
conduction band seems to be close to 2.875 eV.
Could it be due to the broadening in case.int? Try to execute tetra with a
reduced (or no) broadening.
________________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik
chakrabarti <shamik15041...@gmail.com>
Sent: Saturday, November 27, 2021 7:54 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Confusion about DOS
Dear Wien2k users,
I have plotted DOS for material with converged SCF using
HSE06. I got a bandgap of 2,875 eV. However, in the plotted DOS it can be seen
that a small amount of DOS from the valence band is crossing the Fermi energy.
I have attached the plot to this mail.
Is this crossing can be neglected or I should have to change some other
parameters like broadening etc.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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