forked from lijiext/lammps
18 lines
903 B
Plaintext
18 lines
903 B
Plaintext
# DATE: 2016-12-21 CONTRIBUTOR: Sayyed Jalil Mahdizadh, saja.mahdizadeh@gmail.com CITATION: Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017)
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# Tersoff 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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# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
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# other quantities are unitless
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# This is the Ge reparameterization from the following paper:
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# Optimized Tersoff empirical potential for germanene
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# Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017)
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# format of a single entry (one or more lines):
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# element 1, element 2, element 3,
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# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
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Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.2 -0.35 0.75627 5.017e-7 1.71 430.0 2.95 0.15 2.4451 1760.1
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