some references that might help
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.166403
https://journals.aps.org/prx/abstract/10.1103/PhysRevX.10.041031
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00281
On 09/02/2021 19:59, Offermans Willem wrote:
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
willem.offerm...@vito.be <mailto:willem.offerm...@vito.be>
On 9 Feb 2021, at 17:45, OUKAHOU SAID <oukahousai...@gmail.com
<mailto:oukahousai...@gmail.com>> 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/
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