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 configuration" for the pseudopotential. In principle, you can choose any reference electronic configuration: if the pseudopotential is transferrable, it will 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 --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
