[Wien] How to include d and f-states in calculation ??

[yedu kondalu]

Dear Wien2k experts and users,

    I am running wien version 11. Iam new to wien2k, I want to treat both d
and f electrons of X atom. I have some questions in this regard.

*1*. How can I modify the case.inorb file to include d anf f - states ??
*2*. If the cell contains more than one formula unit, then how to
treat(include d and f - states for the same type of atom) again ??

   As an example, for two atoms of same type to include d and f-states

   *case.inorb*
   1 2 0          nmod, natorb, ipr
   PRATT,1.0      mixmod, amix
   1 2 2 3        iatom nlorb, lorb
   2 2 2 3        iatom nlorb, lorb
   0.5000
   1
   0.500 0.0 U J
   0.500 0.0 U J      does this file works good or ??

*3*. How to fix the U parameters ??
*4*. Is it necessary to change the files called* case.ineece* and *case.indm
* ??
*5*. If needed, What are all the changes should be ??

Can u please some body explain me in detail because I just started doing
calculations of strongly correlated systems.
Thank you very much in advance

 KONDAL
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110720/128bff00/attachment.htm>