[Wien] How to force a particular orbital state

[Rocquefelte]

Electrons are placed in the lower energy band. If the levels dx2-y2 and 
dz2 are degenerate (ideal octahedral site) you will have half an 
electron in the dx2-y2 and half an electron in the dz2. If the 
octahedron is distorted, then the lowest band will be occupied.

Regards

Xavier
P.S.: It could be interesting to have more details about what you want 
to do. Indeed, in an ideal eg band, occupying dx2-y2 or dz2 will lead to 
the same total energy.





Le 3/3/2013 1:10 PM, Tulika Maitra a écrit :
> Dear Wien2K Users,
>
> I was interested to know if there is a possibility in Wien2k to force 
> a particular orbital state and run the scf to calculate
> the total energy. For example, if I have one d electron in eg 
> orbitals. Is it possible to force this electron to occupy either
> dx2-y2 or dz2 orbital and run the scf to calculate the total energy?
>
> As it is not clear from the manual or the mailing list, I would 
> greatly appreciate if anybody can help.
>
> Thanks & regards
>
> Tulika Maitra
>
>
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