init.mod
15822b0927cclammm-master-deprecated

init.mod
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			# NOTE: This script can be modified for different atomic structures,
			# units, etc. See in.elastic for more info.
			#

			# Define the finite deformation size. Try several values of this
			# variable to verify that results do not depend on it.
			variable up equal 1.0e-6

			# Define the amount of random jiggle for atoms
			# This prevents atoms from staying on saddle points
			variable atomjiggle equal 1.0e-5

			# Uncomment one of these blocks, depending on what units
			# you are using in LAMMPS and for output

			# metal units, elastic constants in eV/A^3
			#units metal
			#variable cfac equal 6.2414e-7
			#variable cunits string eV/A^3

			# metal units, elastic constants in GPa
			units metal
			variable cfac equal 1.0e-4
			variable cunits string GPa

			# real units, elastic constants in GPa
			#units real
			#variable cfac equal 1.01325e-4
			#variable cunits string GPa

			# Define minimization parameters
			variable etol equal 0.0
			variable ftol equal 1.0e-10
			variable maxiter equal 100
			variable maxeval equal 1000
			variable dmax equal 1.0e-2

			# generate the box and atom positions using a diamond lattice
			variable a equal 5.43

			boundary p p p

			lattice diamond $a
			region box prism 0 2.0 0 3.0 0 4.0 0.0 0.0 0.0
			create_box 1 box
			create_atoms 1 box

			# Need to set mass to something, just to satisfy LAMMPS
			mass 1 1.0e-20