[Pw_forum] question about pseudopotential generation by ld1.x

[Lorenzo Paulatto]

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 - Université 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/