[Wien] electron occupancy of d orbital

[Peter Blaha]

case.scf   (label :QTL)

also in outputtup/dn ou find integrated DOS as function of energy ....

Am 03.02.2015 um 04:47 schrieb Devendra Singh Negi:
> 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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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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