average electrostatic potential at each ion with LVTOT/LVHAR

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kzhuo3 · #1 Post by **kzhuo3** » 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?

kzhuo3 · #2 Post by **kzhuo3** » Mon Jul 23, 2012 7:08 am

Just to be clear, I'm referring to this particular potential in the OUTCAR output:

average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -92.5740 2 -92.5750 3 -92.5746 4 -92.5712 5 -92.5740
6 -92.5032 7 -92.4935 8 -92.4666 9 -92.4666 10 -92.5005
11 -92.5693 12 -92.4524 13 -92.4972 14 -92.5068 15 -92.5749
16 -92.4982 17 -92.5778 18 -92.5072 19 -92.5712 20 -92.5677
......

Is it ionic + hartree + exchange cor potential?