# Input file for bi-layered crystal, Nickle and Aluminum, relaxed

# Tikelia Wright, July 2012

# ------------------------ INITIALIZATION ----------------------

clear
units metal
dimension 3
boundary p p p
atom_style atomic

# ----------------------- ATOM DEFINITION -----------------------

lattice fcc 3.52

region upper block 0 20 0 20 0 3 units lattice
lattice fcc 4.05
region lower block 0 17.38 0 17.38 2.65 5.2 units lattice
region whole union 2 upper lower

create_box 2 whole
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region upper
lattice fcc 4.05 origin 0 0 0.35 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 2 region lower

# ------------------------ FORCE FIELDS -----------------------

pair_style eam/alloy
pair_coeff * * Mishin-Ni-Al-2009.eam.alloy Ni Al
neighbor 2.0 bin
neigh_modify delay 10 check yes

#---------------------------Settings----------------------------
compute csym all centro/atom fcc
compute eng all pe/atom
compute eatoms all reduce sum c_eng
compute strs all stress/atom NULL

#----------------------Run Minimization-------------------------
reset_timestep 0
thermo 10
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms
dump 1 all custom 10 dump.comp.* id type xs ys zs c_csym c_eng c_strs[1] c_strs[2]
c_strs[3]
min_style cg
minimize 1e-15 1e-15 5000 5000

# SIMULATION DONE
print "All done"