###################################### Perfect #####################################

clear
log perfect.lammps
units		metal
dimension	3
boundary	p p p
atom_style	atomic
variable lp equal 3.52395413816153

variable factor equal 8


lattice fcc ${lp} orient x -1 1 0 orient y -1 -1 2 orient z 1 1 1

variable xdim equal ${lp}*sqrt(2)
variable ydim equal ${lp}*sqrt(6)
variable zdim equal (${lp}*sqrt(3)*${factor})+${lp}*sqrt(3)*(2) #This number because this is 6 layers (2 stacks of ABC stacking). Creating Vacuum of this size to make things periodic.

#12.2073353333=a*sqrt(3)*(2) where a is lattice parameter.


variable atoms_end equal ${lp}*sqrt(3)*${factor}

variable length equal   (${atoms_end}/2)-((1/6)*(sqrt(3)*${lp}))   

region full_box block 0 ${xdim} 0 ${ydim} 0 ${zdim} units box
region atoms block 0 ${xdim} 0 ${ydim} 0 ${atoms_end} units box


region top block 0 ${xdim} 0 ${ydim} ${length} ${zdim} units box
region bottom block 0 ${xdim} 0 ${ydim} 0 ${length} units box


create_box 1 full_box
create_atoms 1 region atoms

group top_atoms region top
group bottom_atoms region bottom

replicate 3 3 1 bbox


# --------------------- EAM POTENTIAL ---------------------

pair_style	eam/alloy
pair_coeff * * /home/labuser/snap/snapd-desktop-integration/current/potential_files/FeNiCr_Foster_Sills.setfl Ni 
neighbor 2.0 bin 
# --------------------- SETTINGS ---------------------

compute peratom all pe/atom
compute total_energy all reduce sum c_peratom


####################### thermal properties output on screen ###################### 

thermo 10		        #'thermo' specifies the output during minimization at every 10 steps
thermo_style custom step pe lx ly lz press pxx pyy pzz c_total_energy   #'thermo_style' specifies what type of output is shown to screen eg: pe : potential energy;lx,ly,lz : simulation cell dimensions; press : pressure etc..


dump dump1 all custom 1 pefect_modified.dat id type xs ys zs c_peratom 

dump dump2 top_atoms custom 1 perfect_top_modified.dat id type xs ys zs c_peratom 
dump dump3 bottom_atoms custom 1 perfect_bottom_modified.dat id type xs ys zs c_peratom 

min_style cg
minimize 1e-10 1e-10 5000 10000  
variable tengperfect equal "c_total_energy"
variable natomsperfect equal "count(all)"
variable ecohperfect equal "v_tengperfect/v_natomsperfect"

variable ecohperfect_final equal "v_ecohperfect"

variable areaperfect equal "lx*ly"

print "cohesive energy of perfect ${ecohperfect}"
print "total energy of perfect ${tengperfect}"
print "perfect area equals ${areaperfect}"
print "No. of atoms in perfect ${natomsperfect}"