Hi, everyone,
I am doing a tension simulation for Si and want to get the stress-strain curve. it can run but the stress goes very high like 20Gpa. I don’t know why. Can you give me some suggestions? Thanks a lot.
boundary p p p
units metal
atom_style atomic
neighbor 2.0 bin
neigh_modify delay 1 check yes
create geometry
read_data data.si_no_hole
LJ potentials
pair_style tersoff
pair_coeff * * Si.tersoff Si
compute press all pressure thermo_temp
EQUILIBRATION
reset_timestep 0
timestep 0.001
velocity all create 300 12345 mom yes rot no
fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1
Set thermo output
thermo 1000
thermo_style custom step lx ly lz press pxx pyy pzz temp
Run for at least 10 picosecond (assuming 1 fs timestep)
run 30000
unfix 1
Store final cell length for strain calculations
variable tmp equal “lx”
variable L0 equal {tmp}
print "Initial Length, L0: {L0}"