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VASP implementation of relativistic effects

Posted: Sun Jan 24, 2010 8:05 pm
by tsemi
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

VASP implementation of relativistic effects

Posted: Fri Jan 29, 2010 6:39 pm
by tsemi
Hello,
I am still hoping for a reply from head admin to my question.
Thank you.

VASP implementation of relativistic effects

Posted: Wed Feb 10, 2010 10:00 am
by admin
relativistic effects are accounted for by doing spin orbit coupling.
Please check for the LSORBIT (and related) tags in INCAR