Dear Prof.Blaha and WIEN2K user
I am studying the charge transfer process
caused by defect in CoO system. Calculated DOS plot suggests the charge
transfer and spin configuration rearrangement near to vacancy atom. However I
intended to find the occupancy of electron in every d orbitals(or eg/t2g)after
the scf calculation. So how or in which file i can find the electron occupancy
of d orbital? I guess case.outputst gives the occupancy before the SCF
calculation???
Thanks
Devendra Singh Negi
ICMS,JNCAS
Bangalore
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