Tag: Cr2O3

My symmetry-equivalent sites don’t have the same energy

Hello! Help, my symmetry-equivalent sites don’t have the same energy! __The problem:__ My system is insulating and antiferromagnetic Cr2O3 with a positive interstitial H in a hexagonal supercell. There are 6 equivalent* sites in a ‘doughnut’ around a large interstitial region. When I compute the total energy of these sites…

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