[Wien] LDA+U

[Tulika Maitra]

Dear Wien-users,

I have encountered the following problem in my LDA+U calculation. 
I have a compound with a distorted octahedron (compressed along z-axis) 
with the transition metal ion in 3d^2 configuration.
I used U_eff=U-J as suggested in the userguide and I expected to get
a fully polarized d_xy orbital which should get pushed down with high U 
value. With WIEN2K'05 version I am not getting this whereas with WIEN2K'03
version (finite U and J) I get that. I have a non-identity local rotation 
matrix, so I have done the rotation using QTL to project the density of 
states in the global co-ordinate system.


Thanking you for any help.

-best regards
Tulika Maitra