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

[tran at theochem.tuwien.ac.at]

The best is to give an example:
case.inorb for the case LDA+U is applied to the electrons d and f on
atoms number 2, 4 and 5:

    1 3 0              nmod, natorb, ipr
    PRATT,1.0          mixmod, amix
    2 2 2 3            iatom nlorb, lorb
    4 2 2 3            iatom nlorb, lorb
    5 2 2 3            iatom nlorb, lorb
    0.400 0.95 U J     U and J for d electrons on atom 2
    0.500 0.95 U J     U and J for f electrons on atom 2
    0.400 0.95 U J     U and J for d electrons on atom 4
    0.500 0.95 U J     U and J for f electrons on atom 4
    0.400 0.95 U J     U and J for d electrons on atom 5
    0.500 0.95 U J     U and J for f electrons on atom 5

I chose the values of U and J randomly. To know which value

The indices iatom are in case.struct.

The two main ways of choosing U are
1) to search for values in the literature
2) to do calculations with several values of U and to see which value
gives the best agreement with experiment.

If you use LDA+U you need to create case.inorb and case.indm.
For EECE/hybrid you need only case.ineece (case.inorb and case.indm will
be created automatically)


On Wed, 20 Jul 2011, yedu kondalu wrote:

> 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
>