in.smtbq.Al2O3
607c4aa2a3e1lammm-devel

in.smtbq.Al2O3
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			# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants

			variable T_depart equal 300

			variable dt equal 0.0002

			# =======================================================================

			units metal
			atom_style charge
			dimension 3
			boundary p p p

			read_data data.Alpha
			# ^ Orthorombic box of corundum strcture

			mass 1 16.00
			group Oxy type 1
			compute chargeOxy Oxy property/atom q
			compute q_Oxy Oxy reduce ave c_chargeOxy

			mass 2 26.98
			group Al type 2
			compute chargeAl Al property/atom q
			compute q_Al Al reduce ave c_chargeAl

			velocity all create ${T_depart} 277387

			pair_style smtbq
			pair_coeff * * ffield.smtbq.Al2O3 O Al

			neighbor 0.5 bin
			neigh_modify every 20 delay 0 check yes

			timestep ${dt}

			thermo_style custom step temp press pe ke etotal c_q_Al c_q_Oxy lx ly lz vol
			thermo_modify flush yes
			thermo 1

			#dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z

			fix 3 all nve
			run 10

			unfix 3
			thermo 1
			fix 1 all box/relax tri 0.0 vmax 0.001
			minimize 1.0e-3 1.0e-5 1000 10000

			unfix 1
			thermo 1
			fix 3 all nve
			run 10