[Pw_forum] Spin-orbital effects and relativistic US-PPs

[Paolo Giannozzi]

On Monday 02 January 2006 07:53, Shujun Hu wrote:

>   Another question, does the spin-orbital effect calculation need all the
> PPs of elements to be fully relativistic ones, or scalar relativistic, or
> partial elements?

in the present version of the code, all PPs must be fully relativistic 
in order to perform a calculation with spin-orbit effects included.
In the CVS version this restriction has been lifted

> If partial are needed, which is more important in the Sn-O-Co compound?

the heaviest atom, I guess

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy