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Dear all,
I would like to simulate an actinide metal but I don't know whether the PAW-POTCAR file is included the relativistic effects such as spin orbit coupling.
Best regards

If no, How should I do?

the pseudopotential generation package includes sclalar relativistic effects. Spin orbit coupling is is added if you set
LSORBIT=True
in INCAR.
please have a look at the online handbook
http://cms.mpi.univie.ac.at/vasp/vasp/node144.html
for a detailed description.

Hello,

I am not clear how VASP includes relativistic effects. In Hafner's 2008 paper, 'Ab-Initio Simulations of Materials Using VASP:
Density-Functional Theory and Beyond', he states: 'In the standard mode, VASP performs a fully relativistic calculation
for the core-electrons and treats valence electrons in a scalar
relativistic approximation.'

The 'head admin' comments indicate that pseudopotentials are generated using the scalar relativistic approximation. I believe that the pseudopotentials include the core electrons.

Could you please clarify how VASP incorporates relativistic effects? Or point me toward a reference that will explain?

Thank you,
torey semi

This reference might explain what you are looking for:

http://prb.aps.org/abstract/PRB/v76/i2/e024309

Hi,
Thanks for the reference; I appreciate your help. I'm mainly trying to find out what equation VASP is solving; does it use the relativistic K-S equations when solving for the core electrons? How does VASP include 1)the scalar relativistic approximation and 2)SOC?

Are the 'regular' K-S equations solved, and the pseudopotentials (PAWs) adjust for relativistic effects?

Thanks again,
tsemi

Scalar relativistic effects are included in the pseudopotentials. The "core electrons" are up to you to select, there are core valence and semi-core valence pseudopotentials available to you when you purchase the software, they should be included in your pseudopotential directory like this:

V
V_pv
V_sv

for V, as an example, where V would include ONLY the core-electrons in the potential, _pv would include p-states as semi-core valence states, _sv would include s-states as semi core valence states.

Make sense? The K-S equations are solved iteratively and there is a detailed description in the manual, along with references.

Thank you very much. This makes sense! So if I choose V for my pseudopotential, then the corresponding core electrons are treated fully relativistically (per Hafner)- meaning that the relativistic K-S equations are solved for these core states?

yes, exactly, you've got it!