#**************************** BEGIN ****************************#

units		    metal
dimension	    3
boundary 	    p p p	
atom_style      full

#**************************** GEOMETRY DEFINITION ****************************#

box				tilt large
read_data		test.dat

#**************************** POTENTIAL ****************************#

pair_style      hybrid tersoff tersoff lj/smooth/linear 20.0
pair_coeff		* * tersoff 1 c_optimized.tersoff C NULL 		
pair_coeff		* * tersoff 2 c_optimized.tersoff NULL C 
pair_coeff		1 2 lj/smooth/linear 0.0341 2.619  		     			
neigh_modify 	delay 0

#**************************** MINIMIZE ****************************#

variable		etol equal 1.0E-8
variable    	ftol equal 0.0	
variable		iter equal 1000000
variable		lat2 equal "ly/(sqrt(3)/2)"

group			GG type 1
group			GG2 type 2

thermo 			100
thermo_style	custom step temp vol press pe etotal evdwl ecoul fmax lx v_lat2 

fix 			3 all box/relax tri 0.0 vmax 0.0001

dump 			1 all cfg 500 mini_*.cfg mass type xs ys zs id
dump_modify     1 element C C_g

min_style		cg
minimize	    ${etol} ${ftol} ${iter} ${iter}

variable		enet equal "etotal"
variable		etot equal ${enet}
delete_atoms	group GG
run				0
variable		eg equal "etotal"
variable		eb equal "(v_etot/400)-(v_eg/200)"
print			${eg}
print			${etot}
print			${eb}