[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20211127/966f2ecf/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Material_HSE06_tot_DOS.pdf
Type: application/pdf
Size: 6285 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20211127/966f2ecf/attachment-0001.pdf>
More information about the Wien
mailing list