Did you read and understand
Rationale for mixing exact exchange with density functional approximations
John P. Perdew, Matthias Ernzerhof, and Kieron Burke
The Journal of Chemical Physics 105 , 9982 (1996)
or similar articles and references there ?
Usually, the parameters of the functionals (including hybrids) are well
justified and not arbitrary numbers (even for the empirical functionals as
In my opinion it is bad habit to change functionals in an arbitrary way.
Indeed, one may in the same way change the parameters of the PBE-GGA (or any
other LDA or GGA functional) until a calculation fits some property of some
haphazardly selected material,
but what do we learn from such a procedure other than nonsense ?
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
Max Planck Institute for Chemical Physics of Solids
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane
Gesendet: Dienstag, 12. September 2017 16:57
Betreff: Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide
I still confused and not convinced with my results.
It's not the band gap of NiS to take as the only criterion for the choice of
the amount of excact exchange, but also the experimental values of magnetic
moment. This amount allows me to get magnetic moment values close to the
experimental values for many 3d transition metal sulphides like NiS, CrS, FeS
For the use of EECE method for NiS semiconductor ; this later is not a sp
semiconductor but a splitting d bands semiconductor.
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