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

[Hua Wu]

what is the symmetry of the f electrons. 
you may have to lower the symmetry
to allow the split of the f bands. -- Wu Hua
 On Wednesday 12 October 2005 18:15, kongshi wrote:
> Dear user:
>
> I calculate the Pr compound, and use LDA+U, spin-orbital
> method on 4f orbital electron.
>
> But the result shows no split in DOS and Band structure of Pr
> (4f orbital electron).
>
> My .orb file like
>
> 1  1   0
>
> PRATT, 1.0
>
> 1  1   3
>
> 2
>
> 0.40   0
>
>   .inso file like
>
> WFFIL
>
>  4    0    0
>
> -10.000     1.5
>
>  0    0     1
>
>  0
>
>  0     -4.97     0.010
>
>  0    0
>
>
>
> Can you help me.
>
>
>
> Best regard