Dear Geng: First of all, Professor Nicola Marzari answered your question the day before yesterday. >The oxidation state is a phenomenological concept, and not well defined. >The closest physical thing is the Born effective charge. >The number of valence electrons for any pseudopotential is given >by Z valence, in the header of that pseudopotential file. > nicola
Do not continue to ask the same question. It is a wast of your time and others! Secondly,I do not think you can get Ba2+ or O O2-. The valence state your mentioned is static charge. However, static charge is not a well-defined quality, as all valence electrons belong to the crystal, not atoms. Maybe Mulliken charge is what you want, but I do not think QE can give it. But QE can give Bader and Lowdin analysis, referring to http://www.democritos.it/pipermail/pw_forum/2010-June/017204.html http://www.democritos.it/pipermail/pw_forum/2010-May/016847.html Alternatively, you can get dynamical charge with QE.For dynamical charge, Ba maybe is smaller than 2 and O bigger than 2. On Fri, Apr 1, 2011 at 11:32 AM, Liwei Geng <liweig at mtu.edu> wrote: > Dear all, > > > > 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-? > > > > Thanks, > > Liwei > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110401/f6a980b9/attachment.htm
