[Wien] Confusion about DOS

shamik chakrabarti shamik15041981 at gmail.com
Sat Nov 27 07:54:07 CET 2021


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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