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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