LOCPOT

The LOCPOT file stores the local potential (in eV). The definition of the written local potential depends on the settings for LVTOT, LVHAR, and WRT_POTENTIAL.

The format is similar to that of the CHGCAR file, but it does not have the same data arrangement. For spin-unpolarized calculations (ISPIN=1, LNONCOLLINEAR=F), it contains a single dataset with the scalar potential. For spin-polarized calculations (ISPIN=2), it contains two datasets: spin up and spin down. For noncollinear calculations (LNONCOLLINEAR=T), it contains four datasets in the spinor representation of the potential. In other words, it contains the scalar potential and the B-field-like potential [math]\displaystyle{ B_1 }[/math], [math]\displaystyle{ B_2 }[/math], and [math]\displaystyle{ B_3 }[/math] in the basis defined by SAXIS (see LOCPOT-format issue for VASP<6.4.3).

Warning: 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 [math]\displaystyle{ V_{\text{XC}}(\mathbf{r}) }[/math]. Please check this by searching for LEXCHG=-1 in main.F. If the line LEXCHG=-1 is commented out [math]\displaystyle{ V_{\text{XC}}(\mathbf{r}) }[/math] is added otherwise it is not.

Related tags and articles

Restart and output files cheat sheet

LVACPOTAV, LVTOT, LVHAR, WRT_POTENTIAL, POT