Thank you so much, I realized that it is full relativistic thing and spin-orbital coupling is needed. I am working on element not that heavy, so actually not so necessary for me. Thank you for telling me anyway.
I meant spikes, sorry for confusion... Best Wishes Jia On Mon, Aug 23, 2010 at 4:25 AM, Lorenzo Paulatto <Lorenzo.Paulatto at impmc.upmc.fr> wrote: > On Fri, 20 Aug 2010 04:29:19 +0200, jia chen <jiachen at princeton.edu> wrote: >>First, in a example to generate Pt pseudopotential in atomic_doc, the >> configuration of pseudo is specified as following >> 7 >> 5D ?3 ?2 ?4.00 ?0.00 ?2.10 ?2.40 ?1.50 >> 5D ?3 ?2 ?0.00 -0.20 ?2.10 ?2.40 ?1.50 >> 5D ?3 ?2 ?4.00 ?0.00 ?2.10 ?2.40 ?2.50 >> 5D ?3 ?2 ?0.00 -0.20 ?2.10 ?2.40 ?2.50 >> 6P ?2 ?1 ?0.00 -0.00 ?3.30 ?3.30 ?0.50 >> 6P ?2 ?1 ?0.00 -0.00 ?3.40 ?3.40 ?1.50 >> 6S ?1 ?0 ?2.00 ?0.00 ?2.60 ?2.60 ?0.50 >> >> I don't know why, for example, 5D orbitals need four lines? > > This is a full-relativistic pseudopotential, spin and orbital angular > momentum are coupled to give the total angular momentum (usually referred > to as "j") > >> Moreover, what does the last number (1.50, 2.50...) represent? > > It is the total angular momentum. > >> Secondly, after plotting logarithmic derivatives, I found some >> 'sparks', both in atomic and pseudo wave functions. I would like to >> know if this is a sign of trouble? > > Please define a spark, or attach a picture. > >> Best Wishes > > best regards > > > -- > Lorenzo Paulatto > post-doc @ IMPMC/UPMC - Universit? Paris 6 > phone: +33 (0)1 44 27 74 89 > www: ? http://www-int.impmc.upmc.fr/~paulatto/ > > previously (take note of the change!): > phd student @ SISSA ?& ?DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > www: ? http://people.sissa.it/~paulatto/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544
