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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
