LAMMPS H Dimer Energy
Contents |
Abstract
This example shows how to run an atomistic simulation of the energy of hydrogen using the modified embedded atom method [1] formulation. A parallel molecular dynamics code, LAMMPS[2], is used to perform the calculations.
Author(s): Sasan Nouranian, Mark A. Tschopp, Steve Gwaltney, Mike Baskes, Mark Horstemeyer
Input
Description of Simulation
This simulation calculates the energy of two hydrogen atoms as a function of distance to compare with first principles calculations.
LAMMPS input script
The input script "calc_dimer_hydrogen.in" was run using the July 2011 version of LAMMPS. Changes in some commands in more recent versions may require revision of the input script. This script requires a "library.meam" file and a "H.meam" file for the modified embedded atom method (MEAM) potential. Also, the atom coordinates were input through a data file, "hydrogen_dimer.dat."
############################################################################
# File: "calc_hydrogen_dimer.in"
# Sasan Nouranian
# To run script:
# lmp_exe < calc_hydrogen_dimer.in
############################################################################
# Find the total energy for two hydrogen atoms as a function of distance
# R=5.0-11.0 a.u.
clear
units metal
boundary p p p
atom_style atomic
read_data hydrogen_dimer.dat
pair_style meam
pair_coeff * * library.meam H H.meam H
run 0
variable teng equal "pe"
print "Total energy (eV)= ${teng}"
print "All done"
|
#Two hydrogen atoms 4 atoms -40 40 xlo xhi -40 40 ylo yhi -40 40 zlo zhi 1 atom types Masses 1 1.00794 Atoms 1 1 0 0 0 2 1 0.74 0 0 |
Calibration of the H potential
This page is work in progress... More to come soon.
