# -------------- temperature accelerated dynamics model for a single vacancy in bulk Si ------------- units metal dimension 3 boundary p p p atom_style atomic atom_modify map array atom_modify sort 0 0.0 read_restart restart.Ni_1tilt0_stgb region all prism -0.01 21.382 -0.01 22.5381 -0.01 81.1012 0 0 0 side in units box group REGION region all region rVac sphere 14.248 21.9638 34.7321 0.5 units box group rVac region rVac # --------------- temperatures ----------------------------------- variable tlo equal 300.0 variable thi equal 800.0 # --------------- minimization parameters ------------------------ variable etol equal 0.00 variable ftol equal 0.00 variable maxiter equal 2000 variable maxeval equal 2000 variable delta equal 0.0001 variable dmax equal 1.0e-1 # --------------- create a vacancy ------------------------------- delete_atoms region rVac # --------------- Define Interatomic Potential ------------------- pair_style eam/alloy pair_coeff * * FeNiCr.eam.alloy Ni neighbor 2.0 bin neigh_modify delay 10 check yes #----------- Define Settings -------------------------------------- velocity all create 300.0 1500 rot yes dist gaussian fix atm all nvt temp 300 300 0.1 #----------- Run Minimization ------------------------------------- thermo 10 thermo_style custom step pe lx ly lz press pxx pyy pzz thermo_modify lost warn min_style sd minimize 1e-5 1e-5 10000 10000 reset_timestep 0 # ---------- equilibration ------------------------------------------ timestep 1.0e-3 run 1000 # ---------- Compute ------------------------------------------------ compute DisEvent all event/displace 2.0 #compute DisAtom all displace/atom # ---------- TAD simulation; vacancy hopping near GB ---------------- # tad nsteps nevent tlo thi delta_conf tmax compute # [min etol ftol niter neval] # [neb etol_neb ftol_neb n1steps n2steps nevery] # [neb_style min_style] # [neb_log logfile] tad 1e9 1000 ${tlo} ${thi} ${delta} 1e13 DisEvent & min ${etol} ${ftol} ${maxiter} ${maxeval} & neb 0.00 0.00 2000 2000 500 & # min_style sd & neb_style fire & neb_log log.neb