[Wien] Confusion about DOS

[Peter Blaha]

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.tran at tuwien.ac.at 
> <mailto:fabien.tran at 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-bounces at zeus.theochem.tuwien.ac.at
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
>     shamik chakrabarti <shamik15041981 at gmail.com
>     <mailto:shamik15041981 at 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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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