VASP implementation of relativistic effects
Posted: Sun Jan 24, 2010 8:05 pm
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
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