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<div class="moz-cite-prefix">some references that might help<br>
</div>
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<div class="moz-cite-prefix"><a class="moz-txt-link-freetext"
href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.166403">https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.166403</a></div>
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<div class="moz-cite-prefix"><a class="moz-txt-link-freetext"
href="https://journals.aps.org/prx/abstract/10.1103/PhysRevX.10.041031">https://journals.aps.org/prx/abstract/10.1103/PhysRevX.10.041031</a></div>
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<div class="moz-cite-prefix"><a class="moz-txt-link-freetext"
href="https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00281">https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00281</a></div>
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<div class="moz-cite-prefix">On 09/02/2021 19:59, Offermans Willem
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:DD0F992B-3B7B-47D7-89E0-3828E483A7A0@VITO.be">
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<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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0); font-family: Helvetica; font-size: 12px; font-style:
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word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none;">Met vriendelijke groeten,</div>
<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0,
0); font-family: Helvetica; font-size: 12px; font-style:
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text-decoration: none;">With kind regards,</div>
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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=""
moz-do-not-send="true">oukahousaid40@gmail.com</a>>
wrote:</div>
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charset=UTF-8" class="">
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<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
class="" size="2"><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 class="" size="2">Université Sultan
Moulay Slimane<br class="">
</font></i></span></div>
<div class=""><span
style="font-family:tahoma,sans-serif" class=""><i
class=""><font class="" size="2">Béni Mellal ,
Maroc</font></i></span></div>
</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
</div>
_______________________________________________<br class="">
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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