[Wien] LDA+U

[Stefaan Cottenier]

> But I wonder could we get the information of localization of
> d-electrons from
> WIEN2k files after SCF calculation? In other words, how could we know
> the d-electrons are localized?

You will not see it from the output, as LDA/GGA just do not sufficiently
localize the electrons... The output will be more delocalized than it
happens in nature, and only disagreement with experimental results (any
property, in principle) will tell you something is wrong.

Stefaan


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