Hi Oukahou and Quantum Espresso friends,
If you look for a method to give you the oxidation state you want, then I would stop looking and take the oxidation state you want. However, if a method gives you a certain oxidation state, then this is the oxidation state you obtained under certain conditions and applying a certain methodology. If you don’t feel comfortable with the obtained value and you have reasonable doubts about the methodology or conditions (parameters), you should focus on the latter. If you need help with this, you should disclose the methodology and/or the parameters to us and discuss what you think might be wrong or needs reconsideration. I’m pretty certain that someone wants to help you out or give you advice. With the information at hand, it will be very difficult. Met vriendelijke groeten, Mit freundlichen Grüßen, With kind regards, Willem Offermans Researcher Electrocatalysis SCT VITO NV | Boeretang 200 | 2400 Mol Phone:+32(0)14335263 Mobile:+32(0)492182073 [email protected] > On 9 Feb 2021, at 17:45, OUKAHOU SAID <[email protected]> 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
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