Renamed InP files and tweaked

# DATE: 2019-09-18 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.

set type 1 charge 1e-08

set type 2 charge -1e-08

variable zblcutinner equal 4

variable zblcutouter equal 4.2

variable zblz1 equal 49

variable zblz2 equal 15

variable rcoul equal 10

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

pair_style hybrid/overlay coul/long ${rcoul} &

pair_style hybrid/overlay &

zbl ${zblcutinner} ${zblcutouter} &

snap

pair_coeff * * coul/long

pair_coeff 1 1 zbl ${zblz1} ${zblz1}

pair_coeff 1 2 zbl ${zblz1} ${zblz2}

pair_coeff 2 2 zbl ${zblz2} ${zblz2}

pair_coeff * * snap InP_Cusentino_PRB2020.snapcoeff InP_Cusentino_PRB2020.snapparam In P

kspace_style ewald 1.0e-5

variable nrep equal 4

variable a equal 5.83

units           metal

atom_style      charge

# generate the box and atom positions using a FCC lattice