Dear Carlo and Warren! Thanks for your replies which were very helpful! The system is an MgO supercell (64 atoms) with a substitution of a single Fe. I am trying to figure out what changes when the Fe moves from a bulk position to a surface (adatom) and the pdos of the bulk was giving me a headache! ;)
Thank you both for your help! Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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