# Cu2O crystal, qeq on, minimizes, then calculates elastic constants units metal atom_style charge dimension 3 boundary p p p read_data data.in2 mass 1 63.54 group type1 type 1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 mass 2 16.00 group type2 type 2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 velocity all create 1.0 277387 pair_style comb pair_coeff * * ffield.comb Cu O neighbor 0.5 bin neigh_modify every 20 delay 0 check no timestep 0.00020 variable llx equal lx/5.0 variable lly equal ly/5.0 variable llz equal lz/5.0 thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 v_llx v_lly v_llz vol thermo_modify norm yes thermo 1 fix 1 all nve fix 2 all qeq/comb 1 0.0001 #dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz #dump_modify 1 element Cu O run 2 unfix 1 fix 1 all box/relax aniso 0.0 vmax 0.001 minimize 1.0e-14 1.0e-20 1000 10000 min_modify dmax 0.2 line quadratic unfix 1 fix 1 all nve run 1