[Wien] (no subject)

[Hua Wu]

On Tuesday 14 November 2006 09:27, guangxin Ni wrote:
> When i calculated the ZnO doped with Fe,i found that it can
> not convergence,can you show me the reason?
suppose Fe is 2+ in the high-spin state (3d^6: 5-up and 1-down), 
the partial filling (only one minority-spin electron) of the 
degenerate narrow bands (either e-doublet or t2-triplet in 
tetrahedral crystal-field) may cause this problem. Check it,
and if it is true, lower symmetry to split the e (t2) states. 
-- H.Wu 
>
> Thank you very much!!