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added cdte.sw and added comment to si.sw 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@246 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2007-01-18 00:26:12 +00:00
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34
potentials/cdte.sw Normal file
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# 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

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potentials/si.sw
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# element 1, element 2, element 3, # element 1, element 2, element 3,
# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q # 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 Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333
7.049556277 0.6022245584 4.0 0.0 7.049556277 0.6022245584 4.0 0.0