<div>Dear Geng:</div><div>First of all, Professor Nicola Marzari answered your question the day before yesterday. </div><div>>The oxidation state is a phenomenological concept, and not well defined.</div><div>>The closest physical thing is the Born effective charge.</div>
<div>>The number of valence electrons for any pseudopotential is given</div><div>>by Z valence, in the header of that pseudopotential file.</div><div>> nicola</div><div><br></div><div>Do not continue to ask the same question. It is a wast of your time and others!</div>
<div><br></div><div>Secondly,I do not think you can get Ba2+ or O O2-.</div><div>The valence state your mentioned is static charge.</div><div>However, static charge is not a well-defined quality, as all valence electrons belong to the crystal, not atoms.</div>
<div>Maybe Mulliken charge is what you want, but I do not think QE can give it.</div><div>But QE can give <span class="Apple-style-span" style="font-family: monospace; white-space: pre; font-size: medium; ">Bader and Lowdin analysis, referring to</span></div>
<div><a href="http://www.democritos.it/pipermail/pw_forum/2010-June/017204.html">http://www.democritos.it/pipermail/pw_forum/2010-June/017204.html</a></div><div><a href="http://www.democritos.it/pipermail/pw_forum/2010-May/016847.html">http://www.democritos.it/pipermail/pw_forum/2010-May/016847.html</a></div>
<div><br></div><div>Alternatively, you can get dynamical charge with QE.For dynamical charge, Ba maybe is smaller than 2 and O bigger than 2.</div><div><br></div><div><br></div><div><div class="gmail_quote">On Fri, Apr 1, 2011 at 11:32 AM, Liwei Geng <span dir="ltr"><<a href="mailto:liweig@mtu.edu">liweig@mtu.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div style="font-family: Arial; color: rgb(0, 0, 0); ">
<div style="font-family: Arial; color: rgb(0, 0, 0); ">
<p>Dear all,</p>
<p> </p>
<p>I've done the scf calculation using atom pseudopotential files, but I can't know their valence state. Could you tell me how to identify the valence state of each ion in BaTiO3 using QE? Say, how can I know that the Ba is Ba2+ or O is O2-?</p>
<p> </p>
<p>Thanks,</p>
<p>Liwei<font color="#888888"><br></font></p></div></div></div><br>_______________________________________________<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Fudan University, Shanghai, China<br>
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