average electrostatic potential at each ion with LVTOT/LVHAR
Posted: Mon Jul 23, 2012 5:07 am
In the manual http://cms.mpi.univie.ac.at/vasp/vasp/L ... hifts.html
\begin{displaymath}
\bar V_n = \int V({\bf r}) \rho_{\rm test} (\vert{\bf r}- {\bf R_n}\vert) d^3 {\bf r}
\end{displaymath}
What kind of potential is V({\bf r}) in the integrand?
Is it (ionic) + (hartree) + (exchange correlation) potential or something else that is determined by LVTOT/LVHAR?
\begin{displaymath}
\bar V_n = \int V({\bf r}) \rho_{\rm test} (\vert{\bf r}- {\bf R_n}\vert) d^3 {\bf r}
\end{displaymath}
What kind of potential is V({\bf r}) in the integrand?
Is it (ionic) + (hartree) + (exchange correlation) potential or something else that is determined by LVTOT/LVHAR?