On Apr 7, 2011, at 8:26 , bahaareh tavakoli nejad wrote: > is the first line of this pseudopotential means that only 8 valence > electrons are used in calculations > yes: with pseudopotentials, only valence electrons are considered
> and 4d and 5s orbitals are empty and don't participate in calculation? no: this is the reference electronic configuration used to generate the pseudopotentials. Please learn some basic facts about pseudopotentials before starting calculations. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
