[Wien] electron occupancy of d orbital

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

Re: [Wien] electron occupancy of d orbital

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.