git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10419 f3b2605a-c512-4ea7-a41b-209d697bcdaa

potentials/CdTe.sw

-# 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 0.0  0.0  25.0 0.0  -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 1.03 0.0  0.0  25.0 0.0  -0.333333333333 0.0    0.0    0.0 0.0 0.0
-Te Te Cd 1.03 0.0  0.0  25.0 0.0  -0.333333333333 0.0    0.0    0.0 0.0 0.0
-Cd Te Cd 1.03 0.0  0.0  25.0 0.0  -0.333333333333 0.0    0.0    0.0 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 0.0  0.0  25.0 0.0  -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 1.03 0.0  0.0  25.0 0.0  -0.333333333333 0.0    0.0    0.0 0.0 0.0
+Te Te Cd 1.03 0.0  0.0  25.0 0.0  -0.333333333333 0.0    0.0    0.0 0.0 0.0
+Cd Te Cd 1.03 0.0  0.0  25.0 0.0  -0.333333333333 0.0    0.0    0.0 0.0 0.0