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Added latest mixing rule 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3543 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2009-12-15 20:06:01 +00:00
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potentials/CdTe.sw
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@ -1,34 +1,34 @@
# 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, tol
# 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 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 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 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 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 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 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 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 0.0
# CdTe Stillinger-Weber potential: Z. Q. Wang, D. Stroud,
# and A. J. Markworth, Phys. Rev. B, 40, 3129(1989).
# The Stillinger-Weber parameters given in the literature are pair
# specific. While most of the parameters are indeed pairwise parameters
# according to their definition, the parameters epsilon and lambda
# should be viewed as three-body dependent. Here we assume that the
# the three-body epsilon and lambda is a geometric mean of the pairwise
# epsilon and lambda.
# In lammps, the parameters for the ij pair are entered in
# the ijj three-body line. There is no unique way to convert pair
# parameters to three body parameters so the example here represents
# only one way. The three-body parameters epsilon_ijk can be calculated
# from the literature pair parameters using epsilon_ijk =
# sqrt(lambda_ij*epsilon_ij*lambda_ik*epsilon_ik)/lambda_ik, and the
# results are directly entered in this table. Obviously, this
# conversion does not change the two-body parameters epsilon_ijj.
# All other ik pair parameters are entered on the i*k line, where *
# can be any species. This is consistent with the requirement of
# the ik parameter being on the ikk line.
# These entries are in LAMMPS "metal" units: epsilon = eV;
# sigma = Angstroms; other quantities are unitless
# epsilon sigma a lambda gamma cos(theta) A B p q tol
Cd Cd Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333 5.1726 0.8807 4.0 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 0.0
Cd Cd Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333 7.0496 0.6022 4.0 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 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 0.0
Te Cd Te 1.03 2.51 1.80 25.0 1.20 -0.333333333333 8.1415 0.6671 4.0 0.0 0.0
Te Te Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333 7.0496 0.6022 4.0 0.0 0.0
Cd Te Cd 1.03 2.51 1.80 25.0 1.20 -0.333333333333 5.1726 0.8807 4.0 0.0 0.0