diff --git a/potentials/Si.edip b/potentials/Si.edip new file mode 100644 index 0000000000..f18ba71935 --- /dev/null +++ b/potentials/Si.edip @@ -0,0 +1,24 @@ +# EDIP 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 + +# format of a single entry (one or more lines) +# +# element 1, element 2, element 3, +# A B cutoffA cutoffC alpha beta eta +# gamma lambda mu rho sigma Q0 +# u1 u2 u3 u4 +# +# units for each parameters: +# A , lambda are in eV +# B, cutoffA, cutoffC, gamma, sigma are in Angstrom +# alpha, beta, eta, mu, rho, Q0, u1-u4 are pure numbers + +# Here are the original parameters in metal units, for Silicon from: +# J. F. Justo, M. Z. Bazant, E. Kaxiras, V. V. Bulatov, S. Yip +# Phys. Rev. B 58, 2539 (1998) +# + +Si Si Si 7.9821730 1.5075463 3.1213820 2.5609104 3.1083847 0.0070975 0.2523244 + 1.1247945 1.4533108 0.6966326 1.2085196 0.5774108 312.1341346 + -0.165799 32.557 0.286198 0.66