[Wien] partial DOS

Seyyed Amir Abbas Emami a.a.emami at birjand.ac.ir
Mon Sep 21 19:35:36 CEST 2015


​dear uses

I am trying to calculate DOS of  compound with stoichiometric  A 2  B 1-x C x by asist of supercell approach.The atom B, in first and end series have one position but in intermediate cases it split into two distinct positions.Now i want to calculate the partial DOS of d orbital of B atom for intermediate cases.Is there any way to calculate the contribution of two atoms simultaneously for d orbitals of B .

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