Vaccum layer during kspace_modify

Hi all

Iam here for clarifying a doubt. “K_space modify slab” option is a prominent way for simulation of 2D periodic systems.
When I was going through mail list of this topic, I found addition of vacuum layer on top and bottom of system is important. That means even though if we use k_space modify slab 3.0 , which additionally brings a vacuum by scaling the z dimension, building two vacuum layers (top and bottom ) in original box is needed. in that case what will be the size of the vacuum layer needed to be added.

Please share valuable information’s


An appropriate* simulation should “just work” – that is, if you just change the LAMMPS input from

boundary p p p


boundary p p f
kspace_modify slab 3.0

you will have a simulation running with slab correction. Explicitly, you should be able to use the same data file (or box construction commands). Several ELECTRODE package example inputs are meant to work this way.

*An appropriate simulation must confine particles in the z-direction – whether with explicit walls or an appropriate cohesive interaction or analytical fix wall/* commands.

Thanks for the clarification.
I was confused after reading some mail list replies.