# 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 4.05

boundary p p p

lattice fcc $a
region whole block 0 10 0 10 0 10
create_box 1 whole
lattice fcc ${a} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region whole

# Need to set mass to something, just to satisfy LAMMPS

mass 1 1.0e-20