[Wien] Question about mBJ+eece

[Peter Blaha]

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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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