Pseudopotential of Nd and Sm

[aina2412]

Dear VASP team,

I have been asked by Dr. Watanabe to send this requirement to the VASP
team. He is proceeding some calculations by using VASP, but he found that
there is no PAW potential files of Neodymium (Nd) and Samarium (Sm) in the
LDA PAW datasets v.54.

The using of the LDA as a correlation function is important for our systems
(Nd2Ir2O7 and Sm2Ir2O7) to explain dynamical correlations in their
complicated electronics structure, and it will also be crucial for our
study to compare with the previous reports which calculated using the LDA.

I was asked to contact the VASP team to solve out the problem on behalf of Dr.
Watanabe.
Is it possible to generate the potentials of Nd and Sm in the LDA datasets?

Thank you very much for your help in advance.

[admin]

The LDA potentials for Sm and Nd are not available.
Neither in new *.52 and *.54 datasets.
Sm and Nd are available as PBE functionals.

[aina2412]

Dear Admin,

Is there no possibility for us to build a new pseudopotential of Nd and Sm using LDA?
I really wish it could be done.

Regards,
Aina + Retno

[admin]

Atomic pseudopotentials have been developed inside
the vasp-team. At the same time with the development
of new methods also new psedopotentials are constructed.
Historically LDA, GGA, PBE, *.52 and *54 versions are
generated. I am sorry to say that there are no plans
to develop old LDA potentials for missing atoms.