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
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VASP implementation of relativistic effects
Last edited by tsemi on Sun Jan 24, 2010 8:05 pm, edited 1 time in total.
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VASP implementation of relativistic effects
Hello,
I am still hoping for a reply from head admin to my question.
Thank you.
I am still hoping for a reply from head admin to my question.
Thank you.
Last edited by tsemi on Fri Jan 29, 2010 6:39 pm, edited 1 time in total.
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VASP implementation of relativistic effects
relativistic effects are accounted for by doing spin orbit coupling.
Please check for the LSORBIT (and related) tags in INCAR
Please check for the LSORBIT (and related) tags in INCAR
Last edited by admin on Wed Feb 10, 2010 10:00 am, edited 1 time in total.