lammps/potentials/WBe_Wood_PRB2019.mliap

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# DATE: 2019-09-18 UNITS: metal CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Wood, M.A. Cusentino, B.D. Wirth, and A.P. Thompson, "Data-driven material models for atomistic simulation", Physical Review B 99, 184305 (2019)
# Definition of SNAP+ZBL potential.
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz1 equal 74
variable zblz2 equal 4
# Specify hybrid with SNAP and ZBL
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} &
mliap model linear WBe_Wood_PRB2019.mliap.model descriptor sna WBe_Wood_PRB2019.mliap.descriptor
pair_coeff 1 1 zbl ${zblz1} ${zblz1}
pair_coeff 1 2 zbl ${zblz1} ${zblz2}
pair_coeff 2 2 zbl ${zblz2} ${zblz2}
pair_coeff * * mliap W Be