Ta06A_pot.snap
78b47137ba70lammm-master-deprecated

Ta06A_pot.snap
View Options

			# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)

			# Definition of SNAP potential Ta_Cand06A
			# Assumes 1 LAMMPS atom type

			variable zblcutinner equal 4
			variable zblcutouter equal 4.8
			variable zblz equal 73

			# Specify hybrid with SNAP, ZBL

			pair_style hybrid/overlay &
			zbl ${zblcutinner} ${zblcutouter} &
			snap
			pair_coeff 1 1 zbl ${zblz} ${zblz}
			pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta