[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
(http://sugino.issp.u-tokyo.ac.jp/esm/index.php?SIESTA%2BESM%20Manual).
If I do
assume_isolated=esm
esm_bc=bc1
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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