[Wien] electron occupancy of d orbital

Devendra Singh Negi devendranegi at jncasr.ac.in
Tue Feb 3 04:47:45 CET 2015


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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