Ge.tersoff
d1bbe9546c02lammm-devel

Ge.tersoff
View Options

			# DATE: 2016-12-21 CONTRIBUTOR: Sayyed Jalil Mahdizadh, saja.mahdizadeh@gmail.com CITATION: Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017)

			# Tersoff parameters for various elements and mixtures
			# multiple entries can be added to this file, LAMMPS reads the ones it needs
			# these entries are in LAMMPS "metal" units:
			# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
			# other quantities are unitless

			# This is the Ge reparameterization from the following paper:
			# Optimized Tersoff empirical potential for germanene
			# Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017)

			# format of a single entry (one or more lines):
			# element 1, element 2, element 3,
			# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A

			Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.2 -0.35 0.75627 5.017e-7 1.71 430.0 2.95 0.15 2.4451 1760.1