[Wien] A basic question

[Tran, Fabien]

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


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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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