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[lammps-users] Silicon bulk Melting Point
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[lammps-users] Silicon bulk Melting Point


From: Djelel Djelloul <bdjelel1398@...24...>
Date: Mon, 24 Jul 2017 19:57:18 +0100

Dear All,

I tried  to calculate the melting point for the  Silicon bulk  with the parameters bellow but it gave me a wrong value for the melting point(about 2000) , but the right value (literature) is about 1600.

please,whre is the problem, in the input file ?

=============================================================
# ---------- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array

# ---------- Create Atoms ---------------------
lattice diamond 5.43
region box block 0 6 0 6 0 6 units lattice
create_box 1 box

create_atoms 1 box
mass 1 28.085  ##Silicon

# ---------- Define Interatomic Potential ---------------------

pair_style edip
pair_coeff * * Si.edip Si

# 0.63 is sufficient. but ....!
neighbor 3.0 bin
neigh_modify delay 10 check yes

# ----------  create inital velocities at 1000 k --------------------
velocity        all create 400 45827325 mom yes rot yes dist uniform


# Nose-Hoover thermostat (annealing bulk from 1000 to 3000 K)
fix             nvt1 all nvt temp 400.0 400.0 0.01
timestep        0.0005

# ----------  display each 1000 step  --------------------
thermo_style custom step temp pe ke etotal
thermo 100

# ------------ just some simple calculation ---------------------
variable  TEM    equal temp
variable  TE     equal etotal
variable  KE     equal ke
variable  PE     equal pe

#---------------- output data file for plotting --------------------------
fix temp_out all ave/time 100 10 1000 v_TEM v_PE v_KE v_TE ave window 2 file out_400

#-------------- a movie of what happens. why not!  ---------------------
dump    1 all custom 100 si_xyz_bulk.out id type x y z


run 500000

print "All done!"





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Best Regards