[Wien] how to choose the values of U and J in LDA+U

[Yushan Wang]

thanks, your reply is very valuable

yushan

On Tue, 6 Jul 2004, Stefaan Cottenier wrote:

>
> > who know how to choose the proper values of U and J in the LDA+U
> > calculatiojn. IN
> > our UG, they set as o.59 and o.o7, respectively. I am not sure if they are
> > suitable to all kind of calculations, such as in 3d and 4f calculations.
>
> There is not a unique answer to this. For every case where LDA+U is
> appropriate, there is a suitable window of U,J-values, and every value
> within this window is fine. If you are new to this, than it's best to look
> in the literature what other people have been using for your compound.
>
> Stefaan
>
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