# Input file for Stack Fault Energy surface of Si
# Si-Si bond length 235.16pm
# lmp_serial -in in.stack_fault_Si.txt
# mpiexec -localonly -np 2 lmp_mpi -in in.stack_fault_Si.txt


# ------------------------ INITIALIZATION ----------------------
units metal
dimension 3
boundary p p s
atom_style atomic
variable latparam1 equal 5.431
variable xdim equal ${latparam1}*sqrt(6)/2*10
variable ydim equal ${latparam1}*sqrt(2)/2*10

# ----------------------- ATOM DEFINITION ----------------------
lattice diamond ${latparam1}
region 1 block 0 ${xdim} 0 ${ydim} 0 21.25
region 2 block 0 ${xdim} 0 ${ydim} 21.25 43
region whole block 0 ${xdim} 0 ${ydim} 0 300 units box
create_box 1 whole

lattice diamond ${latparam1} orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1
create_atoms 1 region 1
lattice diamond ${latparam1} orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1
create_atoms 1 region 2

# ----------------------- FORCE FIELDS -----------------------
pair_style meam 
pair_coeff * * library.meam Si92 si.meam Si

# ------------------------- SETTINGS --------------------------
group bot region 1
group top region 2

# ------------------------- Displacement -----------------------
displace_atoms top move 0.0 0.0 0.0 units box
compute peratom all pe/atom
compute eatoms all reduce sum c_peratom

# Dump to comp for Ovito post processing 
dump 1 all custom 1 dump.comp.* id type xs ys zs c_peratom fx fy fz

thermo 1
thermo_style custom step pe c_eatoms

mass 1 28.086

fix 1 all setforce 0 0 NULL

min_style cg
minimize 1e-10 1e-10 10 10

# SIMULATION DONE
# print ${x}
print "All done"