Options to print KS potential
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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
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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.
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