[Wien] how to distinguish electrons in d(eg) orbital

[Hua Wu]

Since you used the cubic symmetry, you can only get
the eg and t2g occupation number, which is recorded
as **, ***, 0, 0, 0. There is no problem.

But if you lower the symmetry, you would find the occupation
number of x2-y2, 3z2-r2, xy, xz and/or yz, depending on whether
they are splitted or not. 

regards -- H. Wu
On Thursday 01 December 2005 15:05, kongshi wrote:
> WIEN2k users:
>
>        When calculating the material which structure is same
> as LaMnO3, I encounter some problems.
>
> The d-charge is splitted into eg and t2g according to cubic
> symmetry. In SCF file I just get D-x2y2 and D-z2 charge
> number.
>
> Can I change the charge number in D-x2y2 and D-z2? And how to
> do it?
>
>       Thank you very much.
>
>
>
> Beat regard
>
>
>
> Kong