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-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041...@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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