dc_relax.in
5c19a0d788a7lammm-master-deprecated

dc_relax.in
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			# Si dc phase

			units metal
			boundary p p p

			atom_style atomic
			lattice diamond 5.43
			region box block 0 1 0 1 0 1
			create_box 1 box
			create_atoms 1 box

			pair_style meam/sw/spline
			pair_coeff * * ../../potentials/Si.b.meam.sw.spline Si
			mass * 28.085

			fix relax all box/relax aniso 0
			thermo 1
			minimize 0 0 10000 100000

			variable cohesive_energy equal pe/atoms
			variable atmVol equal vol/atoms
			variable aLatt equal (8*vol/atoms)^0.333333333333

			run 0

			print "===================================================="
			print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
			print "Reference cohesive energy: -4.63 eV/atom"
			print "Atomic volume ${atmVol} A^3"
			print "Lattice constant ${aLatt} A"
			print "Reference lattice constant 5.431 A"
			print "===================================================="


			#dump 1 all custom 1 dc.dump id type x y z fx fy fz
			#run 0