sj keyword in GPAW

[vladislavivanistsev]

sj keyword in GPAW prevents denspart-from-gpaw from generating the density.npz

sj provides parameters for the Solvation Jellium Model, which sets a charge on the atomistic model and a counter-charge on the jellium. Such model allows to generating cube files and (supposedly) obtaining the MBIS charges.

See https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/electrostatics/sjm/solvated_jellium_method.html#solvated-jellium-method
and https://wiki.fysik.dtu.dk/gpaw/documentation/sjm/sjm.html

[tovrstra]

Can you give a minimal example of a GPAW calculation with the sj flag, which is should be usable as input?

The Jellium density itself seems unfit for an atoms-in-molecules analysis because it lacks any atomic structure. I assume only partitioning of a solute is of interest?