[Wien] LDA+U for La2O3

[Peter Blaha]

As mentioned in the UG: please, before using LDA+U read some
literature about it, where and how it should be applied.
LDA+U is not just an option which could be used just for fun, but
it's usage must be justified.

In these RE systems (also the Nd of a similar email) it is the 4f
states, which are fairly localized and may need some correction.
The 5d are VERY DELOCALIZED and definitely should NOT be touched
by LDA+U.

La2O3 is basically La3+ and you will NOT have many 5d (nor 4f, most likely!!!)
electrons. Thus the effect of LDA+U on 5d is (almost) zero.

> I am testing LDA+U for La2O3 system. Besides band
> structure, I also need the correction to total energy
> with the U added. I add La 5d orbital with U/J =
> 6/0.8. The *.inorb and *.indm files are:

> to start calculation. It seems that self-consistent
> procedure is OK. Stranger thing is that the total
> energy almost doesn't change in comparison with the
> GGA calculation ( very little, ~ 1 mRyd). I am
> wondering if I did something wrong.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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