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/
