[Wien] A basic question

[shamik chakrabarti]

Dear Prof. Xavier & Prof. Tran,

                              Thank you so much for your illustration and
weblinks. These will be of immense help to me.

Thanks once again.

with best regards,

On Mon, 17 Feb 2020 at 13:29, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> https://aip.scitation.org/doi/10.1063/1.4704546
>
> https://pubs.acs.org/doi/10.1021/cr200107z
>
> https://aip.scitation.org/doi/10.1063/1.4869598
>
> https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.87.897
>
> https://science.sciencemag.org/content/298/5594/759
>
> https://royalsocietypublishing.org/doi/full/10.1098/rsta.2012.0476
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Monday, February 17, 2020 7:44 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] A basic question
>
> Dear Wien2k users & Experts,
>
>                                  I have a basic question regarding
> simulation using different functionals. I have learned that simulation
> using mbj would provide more accurate band gap than it is provided by
> either GGA or GGA+U or nlvdw. On the contrary, if we want to check accurate
> lattice parameters we go for rev-vdW-DF2 & again if we need to check
> accurate cohesive energy we go for SCAN. So, for checking different
> parameters we use different functionals while one property with one
> functional may be correct & at the same time one property with the same
> functional is not accurate enough.
>
> Why is that so? Why there is no unique functional by using which we can
> get all the properties relatively accurately.
>
> Looking forward to your esteemed advices.
>
> 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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