# Si 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/Si.b.meam.sw.spline Si
mass            * 28.085

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