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[lammps-users] question about melting point
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[lammps-users] question about melting point


From: ehsan gowdini <ehsangowdini@...24...>
Date: Fri, 27 Apr 2018 17:50:59 +0430

Dear all friend

I want to calculate Gold melting point and I use EAM potential and this script :

units         metal
dimension     3
boundary      p p p
atom_style    atomic
atom_modify   map array


# ---------- Create Atoms ---------------------

read_data       Au256.data


# ---------- Define Interatomic Potential ---------------------
pair_style eam
pair_coeff * * Au_u3.eam
neighbor 2.0 bin
neigh_modify delay 10 check yes

# ---------- Define Settings ---------------------

compute eng all pe/atom
compute eatoms all reduce sum c_eng

# ---------- Run Minimization ---------------------

reset_timestep    0
fix               1 all box/relax iso 0.0 vmax 0.001
thermo            10000
min_style         cg
minimize          1e-25 1e-25 5000 10000


#-----------------dynamic run in new temperature

dump                 npt all xyz 5000 ionized-npt.xyz

velocity             all create 100 45827325 mom yes rot yes dist uniform

fix                  npt1 all npt temp 100.0 2000.0 0.01 y 1.0 1.0 500
fix                  2 all momentum 10 linear 1 1 1 angular
fix                  3 all recenter INIT INIT INIT units box

thermo_style         multi

timestep             0.001

run                  1000000
unfix                npt1

undump               npt



the gold structure is FCC and it has 256 atom


after run I draw potential energy v.s temperature curve but I see no
any jump in curve that show transition phase

I search in mailing list but i no find any thing

what is your suggestion?

best

Ehsan