[Pw_forum] About the generate uspp of hafnium for using within pwscf.

[Paolo Giannozzi]

On Jun 7, 2008, at 18:57 , zhaohscas wrote:

> I've found that the CASTEP, which is my another tool for my work,
> has the uspp's for  hafnium, the Hf 5d^2 6s^2 was treated as the
> valence states.
>
> Who can give me some hints to generate the corresponding uspp
> of hafnium for using within pwscf?

in order to generate an USPP you need to know
- the reference electronic configuration
- the number of projectors per l
- the corresponding energies and matching radii
I seriously doubt, however, that it is worth to try
to generate an USPP for 4 valence electrons in Hf.
It is worth if you include semicore states as well
(5s^2 5p^6 for Hf)

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222