LAMMPS H Dimer Energy

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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.

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References

  1. M. Baskes, "Modified embedded-atom potentials for cubic materials and impurities," Physical Review B, 46(5), 2727-2742 (1992).
  2. S. Plimpton, "Fast Parallel Algorithms for Short-Range Molecular Dynamics," J. Comp. Phys., 117, 1-19 (1995).
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