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<P>Dear all,</P>
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<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>
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<P>Thanks,</P>
<P>Liwei<BR></P></DIV></div></body></html>