[Pw_forum] Lattice Constant of ESM Slab

Dr. Robert Molt Jr. r.molt.chemical.physics at gmail.com
Fri Jul 28 17:20:15 CEST 2017

Good afternoon,

I do not understand how the lattice constant is defined in an ESM 
calculation of a slab.

Let's say I have a 2x2x4 slab, and wish to simulate a vacuum on either 
side of it. Let us say the unit cells are simple cubic, such that the 
height is "a". For a 10 Angstrom vacuum, I assume L/2=10, pursuant to 
the diagram on 
If I do



Is the lattice constant for this situation defined as

celldm(1)= L/2 + 4a + L/2


Dr. Robert Molt

Indiana University Perdue University

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