single_atom.in
51e8c7092b58lammm-master-deprecated

single_atom.in
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			# 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