how to identify KS orbitals occupied by the impurity atom?

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bsmile · #1 Post by **bsmile** » Thu Jan 17, 2013 2:51 am

I am doing a supercell calculation with an impurity atom implanted into the supercell. I would like to know which KS orbitals the valence electrons of the impurity atom take. How can I possibly do that? Thanks a lot!

tlchan · #2 Post by **tlchan** » Sat Feb 16, 2013 7:13 am

You can do a projected density of states calculation. It can give you some ideas which levels correspond to the impurity atom.