[Pw_forum] electron configuration of Ni

Paolo Giannozzi giannozz at democritos.it
Wed Dec 15 22:19:12 CET 2010

On Dec 15, 2010, at 21:57 , Masoud Nahali wrote:

> The projected DOS calculation [...] shows that the Ni electronic  
> configuration is
> 4s[0.4023] + 3d[8.8971]. As I know the initial guess of this pseudo- 
> potential is
> 3d[9] 4s[1] for Ni

this is not "an initial guess". This is "the reference electronic  
for the pseudopotential. In principle, you can choose any reference
electronic configuration: if the pseudopotential is transferrable, it  
work in other environments as well

> and I wanna to know

please don't write like rappers talk: "want", not "wanna"

> that if the initial guess was 3d[8] 4s[2], would I get 4s[0.4023] +  
> 3d[8.8971] again

you will never get exactly the same numbers, but you should
get very similar numbers, as long as both pseudopotentials
are sufficiently tranferrable

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

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