in.smtbq.Al
20f13bf13ddflammm-devel

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

			variable T_depart equal 300
			variable dt equal 0.0002

			#Constante
			variable rac3 equal sqrt(3.0)
			variable rac1_2 equal sqrt(0.5)
			variable rac3_2 equal sqrt(1.5)

			#Structure
			variable a equal 4.05

			variable nx equal 10
			variable ny equal 7
			variable nz equal 4

			variable bx equal ${a}${nx}${rac1_2}
			variable by equal ${a}${ny}${rac3_2}
			variable bz equal ${a}${nz}${rac3}
			# =======================================================================

			units metal
			atom_style charge
			dimension 3
			boundary p p p


			lattice sc 1.0
			region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
			create_box 1 box_vide

			# Aluminium atoms z = [111]
			lattice custom ${a} a1 ${rac1_2} 0.0 0.0 &
			a2 0.0 ${rac3_2} 0.0 &
			a3 0.0 0.0 ${rac3} &
			basis 0.0 0.0 0.0 &
			basis 0.5 0.5 0.0 &
			basis 0.5 0.166666667 0.33333 &
			basis 0.0 0.666666667 0.33333 &
			basis 0.0 0.333333333 0.66667 &
			basis 0.5 0.833333333 0.66667

			create_atoms 1 region box_vide

			mass 1 26.98

			velocity all create ${T_depart} 277387

			pair_style smtbq
			pair_coeff * * ffield.smtbq.Al Al

			neighbor 0.5 bin
			neigh_modify every 20 delay 0 check yes

			timestep ${dt}

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


			#dump 5 all custom 1 box_Al.lammpstrj id type q x y z

			fix 3 all nve
			run 10

			unfix 3
			#thermo 15
			fix 1 all box/relax tri 0.0 vmax 0.001
			minimize 1.0e-8 1.0e-10 1000 10000

			unfix 1
			thermo 1
			fix 3 all nve
			run 10