Dear, I'm interested in simulate metal oxide that has two different valence state (oxidation number) in the same compound.
For example: Is well-known from experimental results that spinel compounds have Mn ions with valence +3 and +4, LiMn3+Mn4+O4. How can I simulate this behavior in QE? And also, How can I post-process the two atoms like were different? Thank in Advance! <https://www.researchgate.net/publication/245108648_Factors_affecting_Li_mobility_in_spinel_LiMn_2O_4-A_first-principles_study_by_GGA_and_GGA_U_methods> -- Sincerely, Máximo Ramírez Research Assistant Nanotechnology Laboratory, INTEC Santo Domingo, Dominican Republic
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