1c28231331
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12625 f3b2605a-c512-4ea7-a41b-209d697bcdaa
19 lines
558 B
Plaintext
19 lines
558 B
Plaintext
# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
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# Definition of SNAP potential Ta_Cand06A
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# Assumes 1 LAMMPS atom type
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variable zblcutinner equal 4
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variable zblcutouter equal 4.8
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variable zblz equal 73
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# Specify hybrid with SNAP, 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 * * zbl 0.0 # Needed to activate hybrid cross-types
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pair_coeff 1 1 zbl ${zblz}
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pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta
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