[Wien] Calculation Pr(4f orbital) with LDA+U

[Peter Blaha]

Most likely you will have to use runsp_lapw and allow for a magnetic 
moment of Pr3+. As first approximation it does not matter too much whether 
the Pr spins are ordered FM or AFM (or not at all in exp.)

Eventually, you might also need to play with the occupation in 
case.dmatup/dn to drive the calculations in a proper direction.

> I have lowered the symmetry, and do the runsp_c_lapw -orb -so. But the 
> Pr(+3)  4f states is still at EF.
> 
>   It didn't split like LDA+U theory expected.


                                      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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