Hi, Search for "constrained DFT" and you will find some documents that would be useful for you, like this one
http://theossrv1.epfl.ch/Main/OxidationStates Ary Ferreira FAPESP postdoctoral fellow UFSCar - Brazil On Sun, Apr 16, 2017 at 1:06 PM, Máximo Ramírez <[email protected]> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- http://lattes.cnpq.br/8221674673413336
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