No. You have to "understand" your results.
Once you understand them, you can decide if you neglect something or not.
Is this a calculation with just one k-point ?
look into case.outputt
These are data without broadening and you should see how many electrons
(integral of DOS, 3rd column) are up to EF.
In addition, check out the :BAND ranges in scf2
You should see a correspondence of those with the DOS (in Ry).
Am 27.11.2021 um 14:08 schrieb shamik chakrabarti:
Yes, the gap 2.875 eV is the value found from SCF. I have tried with
broadening 0.001 & also with 0.000...however, it shows no improvement.
Is it due to numerical noise & can be neglected?
On Sat, 27 Nov 2021 at 18:30, Tran, Fabien <fabien.t...@tuwien.ac.at
<mailto:fabien.t...@tuwien.ac.at>> wrote:
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 <http://case.int>? Try
to execute tetra with a reduced (or no) broadening.
________________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
shamik chakrabarti <shamik15041...@gmail.com
<mailto: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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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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