[Pw_forum] How simulate atoms of same element with different oxidation number in compounds?

[Máximo Ramírez]

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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