Dear Drs,
I want to perform one calculation of Sn-O-Co compound including spin-orbital
effects, which need fully or scalar relativistic US-PPs. But I cannt find the
PPs
of above three elements with the same functional, such as PBE or PW91, on the
PPs
download webpage. Could you guide me to find such data or transform the
non-US-PPs
to the ultrasoft ones?
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? If partial are needed, which is more important in the Sn-O-Co
compound?
Best wishes.
Shujun Hu
------------------------------
--
Shujun Hu e-mail: hushujun at 163.com
Shandong university Phone: +86/0531-88375097
Jinan, Shandong Province, China, 250100
