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# Ti single atom in vacuum
units metal
boundary f f f
atom_style atomic
region box block -100 100 -100 100 -100 100 units box
create_box 1 box
create_atoms 1 single 0 0 0 units box
pair_style meam/sw/spline
pair_coeff * * ../../potentials/Ti.meam.sw.spline Ti
mass * 47.90
variable cohesive_energy equal pe/atoms
run 0
print "===================================================="
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
print "Reference cohesive energy: 0 eV/atom"
print "===================================================="
#dump 1 all custom 1 single_atom.dump id type x y z fx fy fz
#run 0
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