# --------------------System details ------------------------------- units metal dimension 3 atom_style charge boundary p p p variable LX equal 8 variable LY equal 8 variable LZ equal 8 lattice diamond 7.160000 region simulation_box block 0 ${LX} 0 ${LY} 0 ${LZ} create_box 2 simulation_box create_atoms 1 region simulation_box region oxygens_box block 0 ${LX} 0 ${LY} 0 ${LZ} lattice custom 7.160000 & basis 0.125 0.125 0.125 & basis 0.125 0.375 0.375 & basis 0.375 0.125 0.375 & basis 0.375 0.375 0.125 & basis 0.125 0.625 0.625 & basis 0.625 0.125 0.625 & basis 0.625 0.625 0.125 & basis 0.125 0.875 0.875 & basis 0.875 0.125 0.875 & basis 0.875 0.875 0.125 & basis 0.375 0.625 0.875 & basis 0.625 0.875 0.375 & basis 0.875 0.375 0.625 & basis 0.625 0.375 0.875 & basis 0.875 0.625 0.375 & basis 0.375 0.875 0.625 create_atoms 2 region oxygens_box # -------------------- Atomic properties ---------------------------- mass 1 28.0855 mass 2 15.9994 # ------------------------- Output ---------------------------------- thermo 1000 thermo_style custom step temp pe ke etotal press vol lx ly lz density dump 1 all custom 100000 dump.dat type x y z variable dt equal 0.0005 timestep ${dt} # ------------------------- Potential -------------------------------- # hybrid/overlay pair_style tersoff pair_coeff * * SiO.tersoff Si O min_style cg minimize 1.0e-1000 1.0e-1000 1000000 1000000 velocity all create 1800 32648 mom yes rot yes dist gaussian # ------------------------- Equilibreation -------------------------------- reset_timestep 0 fix 1 all npt temp 1800 1800 0.05 iso 1.0 1.0 0.5 drag 1.2 run 1000000 unfix 1 write_restart restart.* fix 1 all nve run 1000000 unfix 1