atom_style charge
boundary p p p
units metal


#Atom type 1 = Sr
#Atom type 2 = Ti
#Atom type 3 = O

read_data sto_bulk.lat

replicate 4 4 4

mass 1 87.620003        # Sr
mass 2 47.867001        # Ti
mass 3 15.999400        # O


set type 1 charge 1.2  # Sr
set type 2 charge 2.4  # Ti
set type 3 charge -1.2 # O


kspace_style ewald 1.0e-12.0
pair_style hybrid/overlay morse 15.0 coul/long 15.0
pair_coeff	* *	coul/long
pair_coeff	1 3	morse		0.019623	1.886000	3.328330
pair_coeff	2 3	morse		0.024235	2.254703	2.708943
pair_coeff	3 3	morse		0.042395	1.379316	3.618701

thermo 1
thermo_style custom step temp press etotal cella cellb cellc cellalpha cellbeta cellgamma vol cpu
dump 1 all atom 1 sto_bulk.dump 

fix box_relax all box/relax iso 0.0 vmax 0.10 nreset 1 fixedpoint 0.0 0.0 0.0
fix_modify box_relax energy yes 

min_style hftn
minimize 1.0e-10 1.0e-14 10000 100000
min_modify line quadratic dmax 1.000


write_data 444sto_bulk.res