Dear all,
I use atom pseudopotential files to do the scf calculation, 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110329/8d733b92/attachment.htm
