[Wien] LDA+U

[Peter Blaha]

> I want to use the LDA+U (HMF) implementation in WIEN2k.
> As it is said in the userguide one needs to use this option
> in the spin-polarised set up with LDA potential and not with
> LSDA potential, I would like to know how to do this.
> 
> Do I have to run
> 
> runsp_c_lapw -orb ?

No.

You must use a non-spinpolarized version of the XC-potential, eg. switch 2
(Hedin-Lundquist) instead of 5 in case.in0.

Then the full spin-polarization will come from LDA-U(HMF).

PS: Do you know WHY you want to use this ? It is not the recommended way
and if I would be your referee I would querry the reason for this unusual
choice.

                                      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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