LOCPOT

The LOCPOT file stores the local potential $V_{\text{LOCPOT}}(\mathbf {r} )$ (in eV) given by:

$V_{\text{LOCPOT}}(\mathbf {r} )=V(\mathbf {r} )+\int {\frac {n(\mathbf {r'} )}{|\mathbf {r} -\mathbf {r'} |}}d\mathbf {r'} +V_{\text{XC}}(\mathbf {r} )$

where $V(\mathbf {r} )$ is the ionic potential, the second term is the Hartree potential and $V_{\text{XC}}(\mathbf {r} )$ is the exchange-correlation potential.

To write this file, LVTOT=.TRUE. or LVHAR=.TRUE. must be set in the INCAR file. If LVHAR=.TRUE. the $V_{\text{XC}}(\mathbf {r} )$ is not included in $V_{\text{LOCPOT}}(\mathbf {r} )$.

The LOCPOT file format is similar to that of the CHGCAR file but it does not have the same data arrangement. For spin unpolarized calculations it contains a single dataset with the potential. For collinear spin calculations (ISPIN=2), it contains two datasets: spin up and spin down. For noncollinear calculations (LNONCOLLINEAR=.TRUE.), it contains four datasets with spinor representation of the potential.

Note for versions older than vasp.5.1.12: please check whether your version supports this tag (it is written out at the beginning of the OUTCAR file). Versions not supporting LVHAR might or not add $V_{\text{XC}}(\mathbf {r} )$. Please check this by searching for LEXCHG=-1 in main.F. If the line LEXCHG=-1 is commented out $V_{\text{XC}}(\mathbf {r} )$ is added otherwise it is not.

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