# Perfect rutile crystal units metal atom_style charge dimension 3 boundary p p p read_data data.rutile_5x5x8 mass 1 47.867 # Ti mass 2 15.994 # O compute charge all property/atom q pair_style comb3 polar_off pair_coeff * * ffield.comb3 Ti O timestep 0.00010 thermo_style custom step pe ke etotal temp press pxx pyy pzz pxy pxz pyz lx ly lz thermo 10 dump 1 all cfg 1000 *.cfg mass type xs ys zs id type q dump_modify 1 element Ti O velocity all create 300.0 4928459 rot yes dist gaussian fix 1 all qeq/comb 10 1e-3 file optimization_info.out fix 2 all box/relax aniso 0.0 vmax 0.001 min_modify dmax 0.1 line quadratic minimize 1e-8 1e-6 100 1000 #unfix 1 unfix 2 fix 2 all nve run 100000