alpha_relaxation.in
5c19a0d788a7master

alpha_relaxation.in
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			# Ti alpha phase (hcp)

			units metal
			boundary p p p

			atom_style atomic
			#lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
			lattice custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
			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/Ti.meam.sw.spline Ti
			mass * 47.90

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

			variable cohesive_energy equal pe/atoms
			variable lattice_parameter equal lx
			variable c_to_a equal lz/lx
			run 0

			print "===================================================="
			print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
			print "Reference cohesive energy: -4.831 eV/atom"
			print "Calculated lattice parameter: ${lattice_parameter} A"
			print "Reference lattice parameter: 2.9304 A"
			print "C/A ratio: ${c_to_a}"
			print "Reference c/a ratio: 1.596"
			print "===================================================="

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