[Pw_forum] Valence state identification
liweig at mtu.edu
Fri Apr 1 05:32:08 CEST 2011
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-?
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