added cdte.sw and added comment to si.sw (1d85b261) · Commits · 郑智淋 / lammps

potentials/cdte.sw

0 → 100644

+34 −0

Original line number	Diff line number	Diff line
		# Stillinger-Weber parameters for CdTe
		# Parameters are from:
		#
		# Wang, Stroud, and Markworth, PhysRevB, 40,5, 1989
		#
		# these entries are in LAMMPS "metal" units:
		# epsilon = eV; sigma = Angstroms
		# other quantities are unitless

		# format of a single entry (one or more lines):
		# element 1, element 2, element 3,
		# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q

		# Note that in LAMMPS, two-body parameters for element i and j are
		# specified by the values on the i-j-j line. Two-body
		# values on the i-j-i or i-i-j lines are ignored by LAMMPS, and so
		# are set to zero here.

		Cd Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333
		5.1726 0.8807 4.0 0.0
		Cd Cd Te 0.0 0.0 0.0 25.0 1.20 -0.333333333333
		0.0 0.0 0.0 0.0
		Cd Te Cd 0.0 0.0 0.0 25.0 1.20 -0.333333333333
		0.0 0.0 0.0 0.0
		Cd Te Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333
		7.0496 0.6022 4.0 0.0
		Te Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333
		7.0496 0.6022 4.0 0.0
		Te Cd Te 0.0 0.0 0.0 25.0 1.20 -0.333333333333
		0.0 0.0 0.0 0.0
		Te Te Cd 0.0 0.0 0.0 25.0 1.20 -0.333333333333
		0.0 0.0 0.0 0.0
		Te Te Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333
		8.1415 0.6671 4.0 0.0

+5 −0

Original line number	Diff line number	Diff line
		@@ -8,5 +8,10 @@
		# element 1, element 2, element 3,
		# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q

		# Here are the original parameters in metal units, for Silicon from:
		#
		# Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985)
		#

		Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333
		7.049556277 0.6022245584 4.0 0.0