Electrostatic Potential

There are different ways to visualize the electrostatic potential of a structure calculated by VASP.

Here, we will plot a charge density isosurface of the system and color this isosurface by the local potential present at this isosurface in space.

For this method, the CHGCAR file and the LOCPOT file of the system need to be calculated. General calculation settings are the same as for a single point energy calculation.

The following keywords need to be added to the INCAR file:

• LCHARG = .TRUE. Writes the CHGCAR file with the charge density of the system.
• LVTOT = .TRUE. Writes the total local potential (the potential energy of a unit charge set into the current point in space) to the LOCPOT file.

Then, open the CHGCAR file with VESTA (visit homepage). Go to Edit -> Edit Data -> Volumetric Data and go to Surface coloring. There, load the LOCPOT file.

Change the properties of the generated isosurface by going to Objects -> Properties -> Isosurfaces.... The isovalue (charge density at which the isosurface is plotted) can be changed in the box Isovalue_. Further, the Opacity can be changed if you want to increase or decrease the visibility of the atoms below the surface.

The resulting image can be rendered by going to: File -> Export -> Raster Image.