It is usually quite reasonable to combine mBJ with EECE or U, in
particular for 4f systems, if you are interested in the description of
the band gap.
The strong correlations within 4f are handled by U or EECE, because mBJ
is too weak for 4f (maybe accounts for a U of 2 eV only), while all
other valence electrons (5d or O-2p, ... ) can be handled decently by mBJ.
On 09/30/2016 06:18 AM, Kyohn Ahn wrote:
Dear WIEN2k users
Can mBJ+eece show a reasonable result? i.e.,
Is there any possibility of overestimation
on the strong correlation effects?
Recently, I god some results of
mBJ+SO & GGA+SO+eece & mBJ+SO+eece
, but only mBJ+SO+eece showed an expected result.
Thank you in advance for any helpful advice.
Have a nice day.!
- Kyohoon
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