hcp_relax.in
51e8c7092b58lammm-master-deprecated

hcp_relax.in
View Options

			# Si 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/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 lattice_parameter equal lx
			variable c_to_a equal lz/lx
			variable atmVol equal vol/atoms
			run 0

			print "===================================================="
			print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
			print "Reference cohesive energy: -4.290 eV/atom"
			print "Calculated lattice parameter: ${lattice_parameter} A"
			print "Reference lattice parameter: 2.925 A"
			print "Atomic volume ${atmVol} A^3"
			print "c/a ratio: ${c_to_a}"
			print "Reference c/a ratio: 1.633"
			print "===================================================="

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