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
