forked from lijiext/lammps
19 lines
720 B
Plaintext
19 lines
720 B
Plaintext
# DATE: 2020-06-01 UNITS: metal CONTRIBUTOR: Mary Alice Cusentino mcusent@sandia.gov CITATION: M.A. Cusentino, M. A. Wood, and A.P. Thompson, "Explicit Multi-element Extension of the Spectral Neighbor Analysis Potential for Chemically Complex Systems", J. Phys. Chem. A, xxxxxx (2020)
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# Definition of SNAP+ZBL potential.
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variable zblcutinner index 4
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variable zblcutouter index 4.2
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variable zblz1 index 49
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variable zblz2 index 15
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# Specify hybrid with SNAP and ZBL
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pair_style hybrid/overlay &
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zbl ${zblcutinner} ${zblcutouter} &
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snap
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pair_coeff 1 1 zbl ${zblz1} ${zblz1}
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pair_coeff 1 2 zbl ${zblz1} ${zblz2}
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pair_coeff 2 2 zbl ${zblz2} ${zblz2}
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pair_coeff * * snap InP_JCPA2020.snapcoeff InP_JCPA2020.snapparam In P
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