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On 9/21/2015 11:35 AM, Seyyed Amir Abbas Emami wrote:
‚Äč 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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