processors 5 2 1
units metal
boundary p p f
atom_style atomic
variable x equal 5.19294/3.18
variable y universe 3.18
lattice custom $y a1 0.5 -0.866025 0.0 a2 0.5 0.866025 0.0 a3 0.0 0.0 $x basis 0.33333333 0.66666667 0.1252 basis 0.66666667 0.33333333 0.625 basis 0.33333333 0.66666667 0.5 basis 0.66666667 0.33333333 0.0
region space block 0.0 20.0 0.0 12.0 0.0 15.0
create_box 2 space
create_atoms 2 region space basis 1 1 basis 2 1 basis 3 2 basis 4 2
region vacuum block 0.0 20.0 0.0 12.0 0.0 9.9
delete_atoms region vacuum
mass 2 69.723
mass 1 14.00674
pair_style tersoff
pair_coeff * * GaN.tersoff N Ga
region r_adatom block 0.0 20.0 0.0 12.0 0.0 5.0
region r_surf block 0.0 20.0 0.0 12.0 9.9 11.9
region r_heat block 0.0 20.0 0.0 12.0 11.9 13.9
region r_fix block 0.0 20.0 0.0 12.0 13.9 15.1
group g_depo type 1 2
group g_surf region r_surf
group g_heat region r_heat
group g_fix region r_fix
group Film union g_depo g_surf g_heat
compute GaN_temp Film temp
compute_modify GaN_temp dynamic yes
fix 1 all nvt 300 300 100
fix 2 g_fix setforce 0.0 0.0 0.0
fix 3 g_heat temp/rescale 100 300 300 1.0 1.0
fix 4 g_depo deposit 460 2 5000 430392 region r_adatom units box vz 5.2564 5.2564
fix 5 g_depo deposit 460 1 5000 343443 region r_adatom units box vz 11.7274 11.7274
timestep 0.001
thermo 1000
thermo_modify temp GaN_temp lost ignore norm yes
dump mydump all custom 5000 1ML_*.atom type x y z tag
run 2310000
unfix 4
unfix 5
write_restart restart.1MLGaN
I used tersoff potential of GaN to study the thin film deposition behavior in this script. Structure of substrate is the Ga terminated GaN(0001)(Wurtzite). Ga and N atom with 0.1 eV incident energy, simultaneously, are deposited on the substrate at 300 K. I would like to verify whether this script is suitable for studying the thin film deposition for GaN system