18 lines
988 B
Plaintext
18 lines
988 B
Plaintext
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017, W-He and He-He from Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63
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#
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# Definition of SNAP+ZBL+Tabulated potential.
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variable zblcutinner equal 4
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variable zblcutouter equal 4.8
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variable zblz equal 74
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# Specify hybrid with SNAP, ZBL, and long-range Coulomb
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pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000
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pair_coeff 1 1 zbl ${zblz} ${zblz}
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pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL
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pair_coeff 2 2 table 1 He_He_JW2013.table HeHe
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pair_coeff 1 2 table 2 W_He_JW2013.table WHe
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#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
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#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.
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