[Pw_forum] question about pseudopotential generation by ld1.x

[jia chen]

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 - 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/
> _______________________________________________
> 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