[Wien] Help about mBJ

[Fecher, Gerhard]

NO you cannot make such a conclusion, 
it would imply that always the method is correct that gives the largest band gap, this is nonsense.

What is the band gap from experiment ? 
I guess it is not known because the compounds do not exist, do they ?

Ciao
Gerhard

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
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von hüsnü kara [husnukara34 at gmail.com]
Gesendet: Mittwoch, 29. März 2017 12:43
An: A Mailing list for WIEN2k users
Betreff: [Wien] Help about mBJ

Dear Wien Users,

I study on magnetic quaternary-Heusler alloys. I did band structure calculations with GGA and GGA+mBJ approximations. I concluded that bandgaps with GGA+mBJ are smaller than ones with GGA. So could I tell that GGA+mBJ approximation is not appopriate for quaternary-Heusler alloys?

Best Regards,

Hüsnü Kara

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