<div dir="ltr"><div><span class="gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il">Hi,<br><br></span></div><span class="gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il">Search for "</span>constrained DFT" and you will find some documents that would be useful for you, like this one<br><br><a href="http://theossrv1.epfl.ch/Main/OxidationStates">http://theossrv1.epfl.ch/Main/OxidationStates</a><br><span class="gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"></span><span class="gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"><br>Ary Ferreira<br></span><span class="gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"><br><span class="gmail-il">FAPESP</span> </span><span class="gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il">postdoctoral</span> fellow<br>UFSCar - Brazil<div class="gmail-yj6qo gmail-ajU"><div id="gmail-:1za" class="gmail-ajR" tabindex="0"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Apr 16, 2017 at 1:06 PM, Máximo Ramírez <span dir="ltr"><<a href="mailto:aquiles011@gmail.com" target="_blank">aquiles011@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p>Dear,</p>
<p>I'm interested in simulate metal oxide that has two different
valence state (oxidation number) in the same compound.</p>
<p>For example:<br>
</p>
<p>Is well-known from experimental results that spinel compounds
have Mn ions with valence +3 and +4, LiMn3+Mn4+O4.</p>
<p>How can I simulate this behavior in QE?</p>
<p>And also, How can I post-process the two atoms like were
different?</p>
<p>Thank in Advance!</p><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888">
<div class="m_-7388912861925518858indent-left"> <br>
<div id="m_-7388912861925518858rgw21_58f38aec6d6ae" class="m_-7388912861925518858js-publication-item-fulltext m_-7388912861925518858fulltext-thumb"> <a class="m_-7388912861925518858publication-preview m_-7388912861925518858ga-publication-viewer m_-7388912861925518858js-publication-item-fulltext-content" href="https://www.researchgate.net/publication/245108648_Factors_affecting_Li_mobility_in_spinel_LiMn_2O_4-A_first-principles_study_by_GGA_and_GGA_U_methods" target="_blank">
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<div class="m_-7388912861925518858moz-signature">-- <br>
Sincerely,<br>
<p>Máximo Ramírez<br>
Research Assistant<br>
Nanotechnology Laboratory, INTEC<br>
Santo Domingo, Dominican Republic<br>
</p>
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