[Pw_forum] Problem with concept of parameters in pseudopotentials

Paolo Giannozzi giannozz at democritos.it
Thu Apr 7 20:00:22 CEST 2011

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  

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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