[QE-users] NiO band structure and density of states

[Premkumar Thirumalaisamy]

Hi
     You have plotted the band structure in particular path in BZ but, DOS
is plotted over volume or atom i think.
     This may also sometime lead to mismatch of the band gap, check your
k-point path used to plot the band structure.


On Wed, Jan 22, 2020 at 3:08 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Dear Poonam Sharma,
>
>
> > ...i m not sure this band structure is correct or not.
>
>
> Check the literature, there are many studies of NiO using DFT+U. For
> example, see Fig. 2(b) in Campo and Cococcioni, J. Phys.: Condens. Matter
> 22, 055602 (2010). You can try to use exactly the same parameters of
> calculations as in that paper and try to reproduce Fig. 2(b).
>
> Note also that in the latest versions of Quantum ESPRESSO there is a code
> (the HP code, hp.x) which can be used to compute Hubbard U from first
> principles.
>
> The broadening parameter 0.05 Ry is large, I think you should reduce it.
> For magnetic insulators I suggest to use the procedure described in q-e/
> HP/examples/example02/README.
>
>
> > I m a new user in quantum espresso
>
>
> There are many tutorials based on Quantum ESPRESSO, it would be very
> useful to check them:
> https://www.quantum-espresso.org/news-events/complete-qe-schools-workshops-and-tutorials
>
>
> HTH
>
>
> Cheers,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Poonam Kaushik <poonamkaushik40 at gmail.com>
> *Sent:* Wednesday, January 22, 2020 6:48:50 AM
> *To:* users at lists.quantum-espresso.org
> *Subject:* [QE-users] NiO band structure and density of states
>
> I calculated the bandgap and density of states of NiO by using LDA+U  but
> i m not getting the same bandgap in the density of states and in
> bandstructure also i m not sure this band structure is correct or not. I m
> a new user in quantum espresso. I attached my input file and band structure
> also. I m confused what can i do further?
>
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
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-- 
Regards,
Premkumar Thirumalaisamy,
Research Scholar, Department of Medical Physics,
Anna University, Chennai, India - 600025.
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