Hi,
I have made the changes according to u and defined the pseudo of Sm as
Hi -
If u refers to me, mind that I never advised you on the pseudo radii
for Sm...
I only meant that inclusing 4f is technically no error - but it will
probably lead to physically wrong results. Whatever...
Regarding
Excuse-me, but have u noticed that you cut off for all basis is ZERO?!
It means that all of your electrons are confined to the nucleous...
Sorry but, No. It means: use siesta heuristics (energy shift and split
norm) in order to determine the rc.
Regards,
Eduardo
all of then, n this
Nidhi,
If you need 4f in the valence as semicore, then your line should have
something like
n=4 3 2
4f, double-zeta. Of course the number of zetas can vary, as well as the
number of polarization functions. What is the electronic configuration of
your Sm pseudo?
Marcos
Vous avez écrit / You
You mix up several things; I doubt it will help to resolve your problems
but let us address them one by one.
Sm valence configuration. 4f states are quite localized and
probably (in reality, not in DFT the calculation) are not any near
to the band gap. If you include them in valence states and in
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