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
