# HfO2 polymorphs: Monoclinic HfO2 NVT @ 300K

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
mass		2 16.0

pair_style	comb
pair_coeff	* * ffield.comb Hf O

neighbor	0.5 bin
neigh_modify	every 10 delay 10 check yes 

timestep        0.00020

fix		1 all nvt temp 300.0 300.0 0.1
fix  		2 all qeq/comb 1 0.003

dump		1 all cfg 100 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
dump_modify	1 append yes element Hf O

thermo_style	custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify	norm yes
velocity	all create 300.1 2398378
thermo	  	1
run  		10