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relativistic pseudo potential for gold
Posted: Fri Mar 25, 2005 12:27 am
by davide ricci
Dear all,
is the Gold pseudopotential, provided with the VASP code, a RELATIVISTIC ultrasoft pseudopotential ?
Thanks
davide
relativistic pseudo potential for gold
Posted: Mon Apr 11, 2005 1:34 pm
by admin
all pseudopotentials are generated relativistically.
During runtime, VASP accounts for relativistics by setting
LSORBIT=.True.
relativistic pseudo potential for gold
Posted: Fri May 05, 2006 7:01 am
by matador
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?
relativistic pseudo potential for gold
Posted: Thu May 18, 2006 1:54 pm
by admin
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