Dear prof. Peter Blaha
Yes. What I encountered is the gap problem :)
In my case only mBJ+SO+EECE reproduced the metal to insulator transition,
while the other methods failed.
However the energy gap is pretty large, against my expectation.
That's why I suspect an overestimation of the correlation
When you have a converged mBJ+EECE+SO calculation and you continue with
this density a mBJ+SO only calculation, do you loose the gap ? Sometimes
also with mBJ several solutions are possible and one has to start with
the correct one (FeO, CoO) to get an insulator.
Am 30.09.2016 um 10:57 schrieb
Dear prof. Peter Blaha
Unfortunately, my case is a 5d system ...
I should consider my results carefully
and try other methods.
Thank you very much for your advice.
It is really helpful for me :)
- Kyohoon
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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
oth
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