Is this a calculation with just one k-point ?
Yes. It is a calculation with one k point
Then everything is clear.
Obviously, with one k-point in the BZ one cannot use the tetrahedra
method. There are no bands (E as funktion of k), but just one eigenvalue
"per band". In principle, your DOS consists of a number of
delta-functions. So tetra switches automatically to a broadening method
(Gaussian by default) with some broadening (see description of tetra and
case.int in UG).
With a broadening method of course also your VBM (CBM) will be broadened
and this is what you see in the DOS.
Of course, a single k-point calculation is valid only for very large
supercells....
look into case.outputt
Near Fermi Energy:
case.outputtup: 0.00086 664.55 40.0000 0.37 0.0208
case.outputtdn: 0.00886 851.95 46.0000 0.28 0.0244
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).
There are 217 bands
Looking forward to your response.
with regards,
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>
> <mailto: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> <http://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>
> <mailto: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>
> <mailto: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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