# Define looping variables
variable loopcount loop 42
variable latticeconst index 17.174800 16.024032 15.310831 14.792653 14.385428 14.049921 13.764613 13.516419 13.296786 13.099813 12.921259 12.757971 12.607545 12.468099 12.338141 12.216461 12.102066 11.994135 11.891974 11.794999 11.702709 11.614670 11.530510 11.449900 11.395022 11.337266 11.276312 11.211785 11.143241 11.070145 10.991851 10.907561 10.816282 10.716746 10.607313 10.485792 10.349179 10.193187 10.011394 9.793538 9.521684 9.159920 

# 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 85.4678

# Specify which KIM Model to use
pair_style kim Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000
pair_coeff * * Rb

# 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