<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="">Hi Oukahou and Quantum Espresso friends,</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">If you look for a method to give you the oxidation state you want, then</div><div class="">I would stop looking and take the oxidation state you want.</div><div class=""><br class=""></div><div class="">However, if a method gives you a certain oxidation state, then this is</div><div class="">the oxidation state you obtained under certain conditions and applying a </div><div class="">certain methodology. If you don’t feel comfortable with the obtained value</div><div class="">and you have reasonable doubts about the methodology </div><div class="">or conditions (parameters), you should focus on the latter. If you need </div><div class="">help with this, you should disclose the methodology and/or the </div><div class="">parameters to us and discuss what you think might be wrong or </div><div class="">needs reconsideration. </div><div class=""><br class=""></div><div class="">I’m pretty certain that someone wants to help you out or give you advice.</div><div class="">With the information at hand, it will be very difficult.</div><div class=""><br class=""></div><br class=""><div class="">
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<div><br class=""><blockquote type="cite" class=""><div class="">On 9 Feb 2021, at 17:45, OUKAHOU SAID <<a href="mailto:oukahousaid40@gmail.com" class="">oukahousaid40@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class=""><div class="">Hello QE-users,</div><div class="">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.</div><div class="">thank you in advance.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">---</div><div class="">Best regards,</div><div class=""><br class=""></div><div class="">Oukahou said </div><div class="">*************************************</div><div class=""><div class=""><span style="font-family:tahoma,sans-serif" class=""><font size="2" class=""><i class="">PhD Student<br class=""></i></font></span></div><div class=""><span style="font-family:tahoma,sans-serif" class=""><i class="">Laboratoire des sciences des Matériaux, des Milieux et de la Modélisation (LS3M)</i></span></div><div class=""><span style="font-family:tahoma,sans-serif" class=""><i class="">Faculté Polydisciplinaire de Khouribga<br class=""></i></span></div><div class=""><span style="font-family:tahoma,sans-serif" class=""><i class=""><font size="2" class="">Université Sultan Moulay Slimane<br class=""></font></i></span></div><div class=""><span style="font-family:tahoma,sans-serif" class=""><i class=""><font size="2" class="">Béni Mellal , Maroc</font></i></span></div></div><div class=""><br class=""></div><div class=""><br class=""></div></div>
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