2014-10-09 11:24:00 +08:00
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# DATE: 2011-09-15 CONTRIBUTOR: Unknown CITATION: Justo, Bazant, Kaxiras, Bulatov and Yip, Phys Rev B, 58, 2539 (1998)
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2011-09-15 23:35:41 +08:00
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# EDIP parameters for various elements and mixtures
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# multiple entries can be added to this file, LAMMPS reads the ones it needs
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# these entries are in LAMMPS "metal" units
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# format of a single entry (one or more lines)
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#
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# element 1, element 2, element 3,
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# A B cutoffA cutoffC alpha beta eta
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# gamma lambda mu rho sigma Q0
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# u1 u2 u3 u4
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#
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# units for each parameters:
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# A , lambda are in eV
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# B, cutoffA, cutoffC, gamma, sigma are in Angstrom
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# alpha, beta, eta, mu, rho, Q0, u1-u4 are pure numbers
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# Here are the original parameters in metal units, for Silicon from:
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# J. F. Justo, M. Z. Bazant, E. Kaxiras, V. V. Bulatov, S. Yip
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# Phys. Rev. B 58, 2539 (1998)
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#
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Si Si Si 7.9821730 1.5075463 3.1213820 2.5609104 3.1083847 0.0070975 0.2523244
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1.1247945 1.4533108 0.6966326 1.2085196 0.5774108 312.1341346
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-0.165799 32.557 0.286198 0.66
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