# ---------- Initialize Simulation --------------------- clear units metal dimension 3 boundary p p p atom_style full # ---------- Create Atomistic Structure --------------------- kspace_style ewald 1.0e-8 pair_style buck/coul/long 10 read_data end300K1500K.dat group oxygen type 1 group zirco type 2 group yttria type 3 group cation union zirco yttria set type 2 charge 4 set type 1 charge -2 set type 3 charge 3 # ---------- Define Interatomic Potential --------------------- pair_coeff 2 2 0 10 0 10 pair_coeff 1 1 13098.9 0.219670 49.2998 10 pair_coeff 1 2 1292.85 0.358388 19.3646 10 pair_coeff 2 3 0 10 0 10 pair_coeff 1 3 1642.724 0.353197 104.180 10 pair_coeff 3 3 0 10 0 10 #-----------NVT simulation 1500K--------------- reset_timestep 0 timestep 0.001 thermo_style custom step etotal pe temp press lx ly lz pxx pyy pzz fix 4 all nvt temp 1500 1500 0.1 fix 5 cation atom/swap 20 100 5829017 1500 types 2 3 thermo 200 run 2000 print "All done"