Si.edip
775e8f3cc8f5lammm-master-deprecated

Si.edip
View Options

			# DATE: 2011-09-15 CONTRIBUTOR: Unknown CITATION: Justo, Bazant, Kaxiras, Bulatov and Yip, Phys Rev B, 58, 2539 (1998)

			# 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