Hi Xiaobing,
In principle, this should be it. Unless you have sometthing in mind for a
particular orbital or even a zeta, in which case you can set it with a
certain rc and let the others be determined by siesta. This is useful, for
example, if you want to explicitly control the extension of your
polarisation orbitals: instead of having
n= 3 0 2 P
0.000 0.000
1.000 1.000
you include an orbital with a unit of angular momentum higher than the one
it polarizes:
n= 3 0 2
0.000 0.000
1.000 1.000
n= 3 1 1 # <-- Single polarization for the 3s orbital above
0.000 # double polarization would be two zetas
1.000
and set the rc explicitly. I'm not sure now, but I think that sometimes
siesta can complain about the rc's of polarization orbitals included in
this manner, telling you to set their rc explicitly.
Cheers,
Marcos
Vous avez écrit / You have written / Lei ha scritto / Você escreveu... X.
Feng
> Dear everyone,
>
> Some people used DZP basis (not optimized) for some transition metals with
> semicore states, like V, Cr. I don't know how they do it.
> Is it simply to set all cutoff radii to zeroes in the PAO.Basis and
> let SIESTA to generate these radii? One can only use hard confinement
> this way.
> Could somebody having such experience give me a clarification?
> Many thanks in advance.
>
> Yours,
> Xiaobing
>
>
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--
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Unité de Physico-Chimie et de Physique des Matériaux (PCPM)
Université Catholique de Louvain
1 Place Croix du Sud, B-1348
Louvain-la-Neuve
Belgique
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