# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Si lattice with one primary knock-on atom (PKA) - single species simulation
# ***

units            metal
boundary         p p p

lattice          diamond 5.431

region           box block -10 10 -10 10 -10 10
create_box       1 box
create_atoms     1 box

pair_style       tersoff/zbl
pair_coeff       * * SiC.tersoff.zbl Si

mass             1 28.0855

velocity         all create 300 42534 mom yes rot yes

group            pka id 1
velocity         pka set 1120 1620 400

fix              1 all nve
fix              2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix              3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8

thermo           5
thermo_style     custom step dt time temp pe ke f_3
thermo_modify    lost warn flush yes

#dump             0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify      0 first yes

run              100