# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
# Contributing authors: Ray Shan, Chris Weinberger (Sandia)

units		metal
atom_style	charge
dimension       3
boundary        p p p

read_data    	data.streitz

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

variable   	qcat equal 2.8
variable  	qani equal -${qcat}*count(type1)/count(type2)
set   		group type1 charge ${qcat}
set   		group type2 charge ${qani}
variable   	qsum equal count(type1)*c_q1+count(type2)*c_q2

# Ewald sum for coul/streitz
pair_style  	hybrid/overlay coul/streitz 12.0 ewald eam/alloy
kspace_style  	ewald 1e-6

# Wolf sum for coul/streitz
#pair_style  	hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy

pair_coeff   	* * coul/streitz AlO.streitz Al O
pair_coeff   	* * eam/alloy AlO.eam.alloy Al O

neighbor	1.0 bin
neigh_modify	every 10 delay 0 check yes
timestep        0.0004

thermo_style	custom step temp etotal pe evdwl ecoul elong &
                c_q1 c_q2 v_qsum press spcpu
thermo_modify  	norm yes
thermo   	10

velocity  	all create 300.0 42128
fix     	1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
fix     	2 all nve

run    		100