[Wien] occupancy in wien2k

[Peter Blaha]

You have a misunderstanding.

The bands are NOT degenerate (except at Gamma), but of course the 
orbital OCCUPANCY (xy,yz,xz) is degenerate.

The occupation of the bands is a function of the energy of these 3 bands 
and lower bands have a larger occupation than higher lying ones.

If your system has still cubic symmetry, each of those 3 bands is a 
linear combination of the 3 t2g orbitals with equal character, but Band 
1 is NOT the xy, band 2 the xz and band 3 the yz band....

Am 08.07.2013 13:35, schrieb wasim raja Mondal:
> Dear wien2k experts
>
>   I am doing calculation for SrVO3. I want to know the occupancy of each
> band. I have gone through the user guide and learnt that occupancy is
> printed in *.scf file. From the calculation, it is showing that
> occupancy is   0.71577557,  0.15503051,  0.12918973 for the t2g because
> band index for t2g in SrVO3 is 21, 22, 23. It should be same because
> they are degenarate . Why they differ?
>
>
> Regards
> wasim
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
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