W.SNAP_HePair.pot
8a0e44db83demaster

W.SNAP_HePair.pot
View Options

			# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017, W-He and He-He from Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63
			#
			# Definition of SNAP+ZBL+Tabulated potential.
			variable zblcutinner equal 4
			variable zblcutouter equal 4.8
			variable zblz equal 74

			# Specify hybrid with SNAP, ZBL, and long-range Coulomb

			pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000
			pair_coeff 1 1 zbl ${zblz} ${zblz}
			pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL
			pair_coeff 2 2 table 1 He_He_JW2013.table HeHe
			pair_coeff 1 2 table 2 W_He_JW2013.table WHe
			#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
			#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.