in.insertions

# some default settings
echo log
units ${units}
newton on
boundary p p p
atom_style atomic
atom_modify map yes
neighbor 1.0 bin
thermo 100

# create lattice and solution
include ${lattice_file}
include ${interactions_file}
include ${composition_file}

# minimize initial configuration at constant pressure, write to file for later
min_style cg
min_modify dmax ${dmax} line quadratic
fix press_rel all box/relax aniso ${pressure} vmax ${vmax}
minimize ${etol} ${ftol} ${maxsteps} ${maxsteps}
set group all image 0 0 0
write_data ${relaxed_data_file}
unfix press_rel

thermo_style custom step temp etotal press vol enthalpy
variable energy equal "pe"
reset_timestep 0
run 0

# create header for occupying energies file
variable header string "# init type"
variable print_index loop ${ntypes}
label print_loop
variable header string "${header} E_${print_index}"
next print_index
jump SELF print_loop

# print header to file
print "${header}" file ${occupying_energies_file}

# loop through all sites
variable num_atoms equal "count(all)"
variable site loop ${num_atoms}
label insertions_loop

run 0
variable t equal type[v_site]

delete_atoms group all
read_data ${relaxed_data_file} add merge

# loop through all atom types
variable type_label loop ${ntypes}
variable row string "${t}"
label type_loop

# insert type at site, print occupying energy to file
reset_timestep 0
set atom ${site} type ${type_label}
minimize ${etol} ${ftol} ${maxsteps} ${maxsteps}
variable row string "${row} ${energy}"

next type_label
jump SELF type_loop

print "${row}" append ${occupying_energies_file}

next site
jump SELF insertions_loop