Hi everyone,
I regularly use the amorphous cell 'packing' function to fill a vacuum slab with solvent molecules over a slab of solid that is enclosed by a Connolly Surface. The result looks fine and is exactly what I would expect and my density is fine too.
However, when I check on the output text document it always reads that the packing calculation has not converged.
Is this just a convergence restriction fixed by the software somewhere or does it actually mean I should not move forward with that model?
When I do move forward to do an MD simulation or a Geometry Optimization (SPE) calculation using models that have 'not converged' on the amorphous cell packing step I often get the results I would expect and these calculations converge.