## This LAMMPS input script to relax twisted bilayer graphene structure ### basic parameters units metal atom_style full boundary p p p newton on processors 8 8 1 dimension 3 ## Import data read_data tBLGm10new.lmp ## Force field specfication #pair_style hybrid/overlay drip #pair_coeff * * none pair_style hybrid/overlay drip tersoff pair_coeff * * drip C.drip C pair_coeff * * tersoff SiC.tersoff C ##Settings neighbor 2.0 bin neigh_modify delay 3 timestep 0.001 #pico seconds thermo_style custom step pe etotal thermo 10 restart 50000 NICYCLESTAT.STA dump Graphene all xyz 100 tBLGm10.xyz ##Relaxation min_style cg minimize 1e-4 1e-6 1000 100000 ##Dynamics fix frelax all nve fix controltemp all temp/rescale 100 10.0 10.0 10.0 1.0 run 1000 unfix controltemp unfix frelax undump Graphene