forked from lijiext/lammps
20 lines
762 B
Plaintext
20 lines
762 B
Plaintext
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# 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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mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
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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 * * mliap In P
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