in.comb.HfO2
7b1542a0ba2bmaster

in.comb.HfO2
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			units metal
			atom_style charge
			dimension 3
			boundary p p p

			read_data data.m-HfO2
			#read_data data.t-HfO2
			#read_data data.c-HfO2

			mass 1 178.0
			group type1 type 1
			compute charge1 type1 property/atom q
			compute q1 type1 reduce ave c_charge1
			mass 2 16.00
			group type2 type 2
			compute charge2 type2 property/atom q
			compute q2 type2 reduce ave c_charge2

			pair_style comb
			pair_coeff * * ffield.comb Hf O

			neighbor 0.5 bin
			neigh_modify every 10 delay 10 check yes

			timestep 0.00020

			thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
			thermo_modify norm yes

			fix 1 all nvt temp 300.0 300.0 0.1
			thermo 1
			run 1
			fix 2 all qeq/comb 1 0.003 file fq.out
			run 5

			unfix 1
			fix 1 all box/relax aniso 0.0 vmax 0.0002

			# should minimize to higher tolerance in practice

			#minimize 1.0e-12 1.0e-18 1000 10000
			minimize 1.0e-4 1.0e-6 1000 10000
			min_modify dmax 0.005 line quadratic

			#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
			#dump_modify 1 element Hf O

			#dump 2 all image 10 image.*.jpg element element &
			# axes yes 0.8 0.02 view 60 -30
			#dump_modify 2 pad 2 element Hf O

			#dump 3 all movie 10 movie.mpg element element &
			# axes yes 0.8 0.02 view 60 -30
			#dump_modify 3 pad 2 element Hf O

			velocity all create 300.1 2398378
			run 10