Options to print KS potential

[CaesarSalad]

Hello.

Is there a way in CRYSTAL23 to output the full Kohn–Sham potential of the periodic cell? Or alternatively each component separately (nuclear potential + hartree + XC potential) Ideally in a periodic cell, maybe exported as a cube or grid file?

Thanks in advance,

Chris

[aerba]

Hi,

With CRYSTAL (from the PROPERTIES module actually) one can output the Hartree+EN potential in the all-electron case in 2D or 3D grids with POTM and POT3 keywords, respectively. In the latter case, the output is in .cube format. But I am afraid that currently there is no keyword to plot the XC part of the potential on a grid.