Hi,

I am doing equilibration and minimization for Si with Tersoff, the problem is that the temp never settles at 300C as I need. I attached my code, please let me know any suggestions, Thanks

Mohamed

# ------------------------ INITIALIZATION ----------------------------

units metal

dimension 3

boundary s s s

atom_style atomic

echo screen

# ----------------------- ATOM DEFINITION ----------------------------

variable latparam equal 5.431

variable L_x equal 200

variable L_y equal 30

variable L_z equal 30

lattice diamond {latparam}
region whole block -10 210 -10 40 -10 40
#region whole block 0 {L_x} 0 {L_y} 0 {L_z}

create_box 1 whole

region Si_total block 0 200 0 30 0 30 units box

lattice diamond ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1

create_atoms 1 region Si_total

# ------------------------ FORCE FIELDS ------------------------------

pair_style tersoff

pair_coeff * * Si.tersoff Si

mass 1 28.0

neighbor 2.0 bin

neigh_modify delay 0 every 1 check yes

# ------------------------- GROUPS ---------------------------------

group Gr_Si_total region Si_total

# ------------------------- SETTINGS ---------------------------------

compute csym all centro/atom 4

compute eng all pe/atom

# ---------------------------Minimization-------------------------

#minimize etol ftol maxiter maxeval

# Conjugate gradient Algorithm

min_style cg

minimize 1.0e-7 1.0e-7 10000 10000

# ------------------------------Equilibration---------------------

reset_timestep 0

timestep 0.001

velocity Gr_Si_total create 300 12345 mom yes rot no

fix 1 Gr_Si_total langevin 300.0 300.0 0.05 489279

fix 2 Gr_Si_total nve/limit 0.01

# Set thermo output

thermo 100

thermo_style custom step lx ly lz press pxx pyy pzz pe temp

dump 1 all atom 100 dump.eq.lammpstrj

# Write output:

write_restart Bend.equil

run 50000

unfix 1

undump 1

unfix 2