[Wien] Confusion about DOS

[shamik chakrabarti]

Dear Prof. Blaha,

                  Answering your question as follows;

On Sat, 27 Nov 2021 at 19:55, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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 ?
>
Yes. It is a calculation with one k point

>
> 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.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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>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
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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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