# Define looping variables
variable loopcount loop 42
variable latticeconst index 16.277900 15.187214 14.511250 14.020127 13.634163 13.316172 13.045760 12.810525 12.602359 12.415670 12.246438 12.091676 11.949103 11.816939 11.693766 11.578438 11.470016 11.367720 11.270893 11.178981 11.091509 11.008068 10.928301 10.851900 10.799888 10.745148 10.687378 10.626221 10.561257 10.491979 10.417774 10.337886 10.251374 10.157037 10.053319 9.938145 9.808667 9.660822 9.488523 9.282046 9.024390 8.681520 

# Define unit set and class of atomic model
units metal
atom_style atomic

# Periodic boundary conditions along all three dimensions
boundary p p p

# Create a diamond lattice using a single conventional (orthogonal)
# unit cell with a lattice constant from the 'latticeconst' variable defined on line 3 above
lattice diamond ${latticeconst}
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 box
mass 1 132.90545

# Specify which KIM Model to use
pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff * * Cs

# Set what thermodynamic information to print to log
thermo_style custom step atoms xlo xhi ylo yhi zlo zhi pe press pxx pyy pzz pxy pxz pyz
thermo 10 # Print every 10 steps

# Set what information to write to dump file
dump id all custom 10 output/lammps.dump id type x y z fx fy fz
dump_modify id format line "%d %d %16.7f %16.7f %16.7f %16.7f %16.7f %16.7f"

# Compute the energy and forces for this lattice spacing
run 0

# Define auxiliary variables to contain cohesive energy and equilibrium lattice constant
variable poteng    equal "c_thermo_pe"
variable natoms    equal "count(all)"
variable ecohesive equal "v_poteng/v_natoms"

# Output cohesive energy and equilibrium lattice constant
print "Cohesive energy = ${ecohesive} eV/atom"

# Queue next loop
clear # Clear existing atoms, variables, and allocated memory
next latticeconst # Increment latticeconst to next value
next loopcount # Increment loopcount to next value
jump SELF # Reload this input script with the new variable values