relativistic pseudo potential for gold

Message

davide ricci · #1 Post by **davide ricci** » Fri Mar 25, 2005 12:27 am

Dear all,
is the Gold pseudopotential, provided with the VASP code, a RELATIVISTIC ultrasoft pseudopotential ?

Thanks
davide

#2 Post by **admin** » Mon Apr 11, 2005 1:34 pm

all pseudopotentials are generated relativistically.
During runtime, VASP accounts for relativistics by setting
LSORBIT=.True.

matador · #3 Post by **matador** » Fri May 05, 2006 7:01 am

How does the potential include relativistic effect? Is there any references?

Do you mean that if one do not set LSORBIT the relativistic effect will not be considered?

#4 Post by **admin** » Thu May 18, 2006 1:54 pm

the code to generate the pseudopotentials is scalar relativistic, these effects are therefore automatically included. Only if you need fully relativistic results, SOC has to be included via the LSORBIT tag