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Modified pair_sw files

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1434 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2008-01-30 06:13:26 +00:00
parent bfbc88c4dc
commit c3a1d27d21
3 changed files with 39 additions and 26 deletions
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18
potentials/CdTe.sw
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@ -9,7 +9,7 @@
# 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
# 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
@ -17,18 +17,18 @@
# 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
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 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 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
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
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 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 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
8.1415 0.6671 4.0 0.0 0.0

13
potentials/GaN.sw Normal file
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@ -0,0 +1,13 @@
# GaN potential: A. Bere, and A. Serra, Phil. Mag. 86, 2159(2006)
# note that the parameters in the ijk line are always for ik.
# lammps uses the parameters in both ijj and ijk lines for three-body ijk.
# eps sigma1 a lambda gamma cos(theta) A B p q tol
# eV A A
Ga Ga Ga 1.20 2.100 1.6 32.5 1.2 -0.333333333333 7.917 0.72 4.0 0.0 0.000
N N N 1.20 1.300 1.8 32.5 1.2 -0.333333333333 7.917 0.72 4.0 0.0 0.000
Ga Ga N 1.61 1.695 1.8 32.5 1.2 -0.333333333333 7.917 0.72 4.0 0.0 0.000
Ga N N 1.61 1.695 1.8 32.5 1.2 -0.333333333333 7.917 0.72 4.0 0.0 0.000
N Ga Ga 1.61 1.695 1.8 32.5 1.2 -0.333333333333 7.917 0.72 4.0 0.0 0.000
N Ga N 1.20 1.300 1.8 32.5 1.2 -0.333333333333 7.917 0.72 4.0 0.0 0.000
N N Ga 1.61 1.695 1.8 32.5 1.2 -0.333333333333 7.917 0.72 4.0 0.0 0.000
Ga N Ga 1.20 2.100 1.6 32.5 1.2 -0.333333333333 7.917 0.72 4.0 0.0 0.000

34
potentials/Si.sw
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@ -1,17 +1,17 @@
# Stillinger-Weber 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:
# 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
# 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
# Stillinger-Weber 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:
# 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
# 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 0.0