#CTIP potential for NiO
#Contributing author: Gabriel Plummer (NASA)

#Initialize
units		metal
atom_style	charge
dimension	3
boundary	p p p

#Create Structure
read_data	data.ctip

#Define Charges
group		type1 type 1
compute		charge1 type1 property/atom q
compute		q1 type1 reduce ave c_charge1
group		type2 type 2
compute		charge2 type2 property/atom q
compute		q2 type2 reduce ave c_charge2

#Define Potential
pair_style	hybrid/overlay eam/fs coul/ctip 0.30 12.0
pair_coeff	* * eam/fs NiO.eam.fs Ni O
pair_coeff	* * coul/ctip NiO.ctip Ni O
fix		qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10

#Setup
timestep	0.001
thermo		100
thermo_style	custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2

#Minimization
fix		relax all box/relax iso 0
minimize	1e-10 1e-10 100000 100000
unfix		relax

#Dynamics
reset_timestep	0
variable	T equal 1000
variable	rnd equal round(random(0,999,${T}))
velocity	all create ${T} ${rnd} mom yes rot yes
fix		npt all npt temp ${T} ${T} 0.1 iso 0 0 1
run		1000