# ---------- Initialize Simulation ---------------------  
units metal                                        #sets the style of units used in the simulation 
dimension 3                                        # dimension of the simulation
boundary p p p                                     # p.b.c. 
atom_style full                                  #only the default values(coarse-grain liquids, solids, metals) 

# ---------- Create Atoms ---------------------
#Try what can be the analogous input file if Bravais lattice is used (in 2D)
lattice custom 2.533  &
 a1 1.0  0.0  0.0 &
 a2 0.0  1.732050807  0.0 &  
 a3 0.0  0.0  19.73943939992  & 
 basis  0.0 0.0 0.0  &
 basis 0.5 0.5 0.0  &
 basis 0.0 0.666666666 0.0 &
 basis 0.5 0.166666666 0.0 &
 basis 0.0 0.00 0.063 &
 basis 0.5 0.5000 0.063 &
 basis 0.5 0.1666666666 0.063 &
 basis 0.0 0.6666666666 0.063 &

region	box block 0 45 0 25 0 1 units lattice
create_box	4 box
create_atoms 4 box &
 basis 1 1 &
 basis 2 1 &
 basis 3 2 &
 basis 4 2 &
 basis 5 4 &
 basis 6 4 &
 basis 7 3 &
 basis 8 3 &
 
mass 1 10.811
mass 3 10.811
mass 2 14.007
mass 4 14.007
set type 1 charge 1.1378             
set type 2 charge -1.1378            
set type 3 charge 1.1378             
set type 4 charge -1.1378      
# ---------- Define Interatomic Potential --------------------- 
pair_style hybrid/overlay  tersoff tersoff lj/cut/coul/long  8.0 20.0 coul/long 20.0
pair_coeff * * tersoff 1  hBN.tersoff B N NULL NULL  
pair_coeff * * tersoff 2  hBN.tersoff NULL NULL B N 
pair_coeff 1 4 lj/cut/coul/long  0.00030355 3.75
pair_coeff 2 3 lj/cut/coul/long  0.00030355 3.75 
pair_coeff 2 4 lj/cut/coul/long  0.01082368 3.1461 
pair_coeff 1 3 coul/long  

kspace_style ewald 1.0e-8
pair_modify table 0
neighbor 2.0 bin                                
neigh_modify every 1 delay 0 check yes       
# ---------- Define Settings --------------------- 
#compute peratom all pe/atom 

# ---------- Dump Options --------------------- 
#dump myDump all  atom 1 dump.relax                        # dump the trajectories (every single steps)
timestep 0.0001
compute        peratom all pe/atom
compute        pe all reduce sum c_peratom
#thermo_style   custom step temp etotal evdwl elong epair pe c_pe
thermo 10
dump 1 all atom 25 dump.relax 
thermo_style custom step pe etotal  evdwl elong ecoul epair           # thermo file output (exploding/ equilibrating)
run 0
print "All done!"                                  #printing stuffs