39 lines
769 B
Plaintext
39 lines
769 B
Plaintext
# Test case / example for fix electron/stopping
|
|
# Perfect Si lattice with one primary knock-on atom.
|
|
#
|
|
# Also uses fix dt/reset, as one should when energies are high
|
|
# enough to require electronic stopping.
|
|
|
|
units metal
|
|
boundary p p p
|
|
timestep 0.0001
|
|
|
|
lattice fcc 5.431
|
|
|
|
region rbox block -10 10 -10 10 -10 10
|
|
create_box 1 rbox
|
|
|
|
mass 1 28.0855
|
|
|
|
create_atoms 1 box
|
|
|
|
velocity all create 300 42534 mom yes rot yes
|
|
|
|
group gPKA id 1
|
|
velocity gPKA set 1120 1620 389
|
|
|
|
pair_style sw
|
|
pair_coeff * * Si.sw Si
|
|
|
|
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
|
|
fix fel all electron/stopping 1.0 Si.Si.elstop
|
|
fix fnve all nve
|
|
|
|
thermo 10
|
|
thermo_style custom step time dt f_fel
|
|
|
|
#compute ek all ke/atom
|
|
#dump mydump all custom 200 elstop.dump id x y z vx vy vz fx fy fz c_ek
|
|
|
|
run 5000
|