[Pw_forum] problem using ld1.x

[Lorenzo Paulatto]

Dear Parwana,
if you set rel_dist to 'average', for a full-relativistic configuration,  
then the states with j=l-1/2 and those with j=l+1/2 will be filled with  
the same number of electrons **per orbital**.

More precisely (I'm reading from the code) if you 0<=N<=6 electrons in n  
orbital with l=L they will be split betwee the -1/2 and the +1/2 in the  
following way:

occ(L-1/2) = N * (2*L) / (2*(2*L+1))
occ(L+1/2) = N * (2*(2*L+1)) / (2*L)

which in your specific case gives 1.6 and 2.4 respectively.

The meaning is not really clear to me, but I also don't see the point of  
using rel_dist='average', so maybe it is clear to you.

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/