diff --git a/potentials/CdTe.sw b/potentials/CdTe.sw index cc96cbd68d..94ef93e59e 100644 --- a/potentials/CdTe.sw +++ b/potentials/CdTe.sw @@ -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 diff --git a/potentials/GaN.sw b/potentials/GaN.sw new file mode 100644 index 0000000000..1e3bfae232 --- /dev/null +++ b/potentials/GaN.sw @@ -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 diff --git a/potentials/Si.sw b/potentials/Si.sw index 61850dbc05..0a8a082b11 100644 --- a/potentials/Si.sw +++ b/potentials/Si.sw @@ -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