[CP2K:1588] basis set for Ce

Juerg Hutter hut... at pci.uzh.ch
Wed Dec 3 12:36:17 CET 2008


>
> Hello,
> I found a PADE pseudopotential for Cerium in cp2k distribution, but no
> basis set. Where can I find one basis set for this pseudo?

The pseudopotentials are determined for numerical "exact" basis sets.
To use them with CP2K you have to generate your own basis if not available
(as is the case for Ce).
There is also an atomic code on the cp2k web page that allows you
to generate basis sets. However, some experience is needed.

> I there any small core Ce pseudopotential availabe, e.g., including
> 4s4p4d electrons in the valence? Are there pseudopotentials adjusted
> for different functionals?

You can find all available pseudopotentials at
http://cvs.berlios.de/cgi-bin/viewvc.cgi/cp2k/potentials/Goedecker/cp2k/

regards

Juerg Hutter

> I am very new with cp2k, :-( .
> best regards
> Eduardo
> >
>



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