Hi Oukahou & others An approach we have had some success with, depending on the possible states you are trying to distinguish, is to look at the spin density around a nucleus. That is much more sensitive to formal oxidation than the charge density. But YMMV.
Ciao Terry On Tue, 2021-02-09 at 17:45 +0100, OUKAHOU SAID wrote: > Hello QE-users, > I am working on lithium ion batteries specially on cathode materials. > For instance, I am doing a simulation on the active material LiMnPO4, > and I want to calculate the oxidation state of the Mn-atom in LiMnPO4. > I would be grateful if anyone can help to figure out the oxidation > state of the Mn-atom. I have used bader charge analysis for LiMnPO4. > however it doesn't give me the oxidation state that i want. > thank you in advance. > > > > > --- > Best regards, > > > Oukahou said > ************************************* > PhD Student > > Laboratoire des sciences des Matériaux, des Milieux et de la > Modélisation (LS3M) > Faculté Polydisciplinaire de Khouribga > > Université Sultan Moulay Slimane > > Béni Mellal , Maroc > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
