[lammps-users] Thermal transport in LAMMPS (Sreekant Narumanchi)

Hello Sreekant,

Nice to see you around. Below you will find my script to compute the lattice parameter for silicon using at 300K. This script worked on lammps-12Feb07.

Initialization

units metal
dimension 3
boundary p p p
atom_style atomic

Atom definition

lattice diamond 5.44
region box block 0 4 0 4 0 4
create_box 1 box
create_atoms 1

Force fields

newton on
pair_style sw
pair_coeff * * si.sw Si
mass 1 4.664280d-23
velocity all create 300.0 8487 mom yes

neigh_modify every 3000000 delay 0 check no
neighbor 0.75 bin
fix 1 all npt 300.0 300.0 0.001 xyz 1.01325 1.01325 0.001 drag 0.5
run_style verlet
timestep 0.1e-4

thermo 1
run 2500000 every 40000000 NULL

Let me know if you succeed to compute the thermal conductivity for silicon, I have some values already computed from 300-1000K (also from Carlos Gomes) using Green-Kubo and different number of unit cells. I have also the associated lattice parameters. I am really interested to compare my values with other publications and also with your results. Among other things, it would be interesting to compare how many time steps are needed using NEMD to achieve convergence in the conductivity and the associated statistical errors.

Best regards,
Javier Goicochea

LAMMPS users

I started to use lammps 1 month ago and I am using sw in order to determine the lattice parameter
in different temperatures.
But the values of volumes (in the another file) are not good.

Thanks

units metal
dimension 3
atom_style atomic
boundary p p p

# ATOM DEFINITION
read_data 54310_L
pair_style sw
pair_coeff * * Si.sw Si

fix 1 all npt 300.0 300.0 0.01 xyz 0.0 0.0 0.1

# RUN
dump 1 all atom 100 dump.xyz
timestep 0.001
thermo 100
thermo_style custom step epair etotal ke pe vol
run 1000000

log.lammps (599 KB)