[Wien] (no subject)

[Rocquefelte]

It seems that your message is incomplete.
However, I am surprized to see nlorb = 5!

If you are interested in "d" orbitals, nlorb should be 2, and if it is 
"f" orbitals, nlorb should be 3.

Best Regards

Xavier




On 04/18/2012 09:26 AM, Madhav Ghimire wrote:
>
> Dear wien2k users,
>     I am facing some problems in putting the value of n     nlorb and 
> lorb as provided in userguide.
> -9.                      Emin cutoff energy
>  2                       number of atoms for which density matrix is 
> calculated
>  4  2  5      index of 1st atom, number of L's, L1
>  5  2  5      dtto for 2nd atom, repeat NATOM times
>  0 0           r-index, (l,s)index
> for
> -- 
> M. P. Ghimire
>
>
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