The ABINIT Users Mailing List ( CLOSED )

[<hichem.bouderba@gmail.com>]

thanks Alain and Marc...

Marc:
"If you tried Ca PAW datset delivered in abinit/tests/Psps_for_tests
directory..."

yes that's the one I tried. 

and Alain:
it's exactly the input file in the atompaw web site ( I only tried  LDA).
even, I was surprised to see that the log derivatives in logdrirv.2 don't 
match
exactly.
I don't have the input and output files right now but I'll try to post them
later.

Actually, I have chosen the paw in the package because it was in the package
and I took it  as a target as an exercice. I have generated several Ca PAW but
I was always slightly underbinding ( a greater optimized FCC cell parameter)
with respect to it. and as the package PAW was closer to the all electron
calculations (wien2k) in the litterature I concluded that, as expected, it's 
my
PAW that should be improved.

thanks.