git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1098 f3b2605a-c512-4ea7-a41b-209d697bcdaa

potentials/Si.tersoff

@@ -4,9 +4,13 @@
 #   A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
 #   other quantities are unitless
 
+# This is the Si parameterization from a particular Tersoff paper:
+# J. Tersoff, PRB, 37, 6991 (1988) 
+# See the SiCGe.tersoff file for different Si variants.
+
 # format of a single entry (one or more lines):
 #   element 1, element 2, element 3, 
-#   lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
+#   m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
 
-Si  Si   Si  1.3258 4.8381 2.0417 0.0000 22.956
+Si  Si   Si  3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
              0.33675  1.3258  95.373  3.0  0.2  3.2394  3264.7

potentials/SiCGe.tersoff

@@ -4,20 +4,20 @@
 #   A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
 #   other quantities are unitless
 
-# Aidan Thompson takes full blame for this file.
-# It specifies various potentials published by J. Tersoff for silicon,
-# carbon and germanium. Since Tersoff published several different
-# silicon potentials, I refer to them using atom types Si(B),
-# Si(C) and Si(D). The last two are almost almost identical but refer
-# to two different publications. These names should be used in the
-# LAMMPS command when the file is invoked. For example:
-#
-# pair_coeff * * SiCGe.tersoff Si(B)
-#
-# The Si(D), C and Ge potentials can be used pure silicon, pure carbon, pure germanium, 
-# binary SiC, and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will generate an error
-# if this file is used with any combination involving C and Ge, since there are no entries for
-# the GeC interactions (Tersoff did not publish parameters for this cross-interaction.) 
+# Aidan Thompson (athomps at sandia.gov) takes full blame for this
+# file.  It specifies various potentials published by J. Tersoff for
+# silicon, carbon and germanium. Since Tersoff published several
+# different silicon potentials, I refer to them using atom types
+# Si(B), Si(C) and Si(D). The last two are almost almost identical but
+# refer to two different publications. These names should be used in
+# the LAMMPS command when the file is invoked. For example:
+# pair_coeff * * SiCGe.tersoff Si(B).  The Si(D), C and Ge potentials
+# can be used pure silicon, pure carbon, pure germanium, binary SiC,
+# and binary SiGe, but not binary GeC or ternary SiGeC. LAMMPS will
+# generate an error if this file is used with any combination
+# involving C and Ge, since there are no entries for the GeC
+# interactions (Tersoff did not publish parameters for this
+# cross-interaction.)
 
 # format of a single entry (one or more lines):
 #   element 1, element 2, element 3, 
@@ -25,17 +25,20 @@
 
 # The original Tersoff potential for Silicon, Si(B)
 # J. Tersoff, PRB, 37, 6991 (1988) 
+
 Si(B)  Si(B)   Si(B)  3.0 1.0 1.3258 4.8381 2.0417 0.0000 22.956
              0.33675  1.3258  95.373  3.0  0.2  3.2394  3264.7
 
 # The later Tersoff potential for Silicon, Si(C)
 # J. Tersoff, PRB, 38, 9902 (1988) 
+
 Si(C)  Si(C)   Si(C)  3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734
              1.0999e-6  1.7322  471.18  2.85  0.15  2.4799  1830.8
 
 # The later Tersoff potential for Carbon, Silicon, and Germanium
 # J. Tersoff, PRB, 39, 5566 (1989) (fixed typo in value of d for Carbon)
 # The Si and C parameters are very close to those in SiC.tersoff
+
 C      C       C         3.0 1.0 0.0 3.8049e4 4.3484 -0.57058 0.72751 1.5724e-7  2.2119  346.7     1.95    0.15   3.4879  1393.6
 Si(D)  Si(D)   Si(D)     3.0 1.0 0.0 1.0039e5 16.217 -0.59825 0.78734 1.1000e-6  1.7322  471.18    2.85    0.15   2.4799  1830.8
 Ge     Ge      Ge        3.0 1.0 0.0 1.0643e5 15.652 -0.43884 0.75627 9.0166e-7  1.7047  419.23    2.95    0.15   2.4451  1769.0