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31 lines
1.5 KiB
Plaintext
31 lines
1.5 KiB
Plaintext
# 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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# 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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# The following GaN potential is from J. Nord, K. Albe, P. Erhart
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# and K. Nordlund, J. Phys.: Condens. Matter, 15, 5649(2003).
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# This file is from Xiaowang Zhou, xzhou @ sandia.gov
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Ga Ga Ga 1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 1.0
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1.44970 410.132 2.87 0.15 1.60916 535.199
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N N N 1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 1.0
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2.38426 423.769 2.20 0.20 3.55779 1044.77
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Ga Ga N 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0
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0.00000 0.00000 2.90 0.20 0.00000 0.00000
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Ga N N 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0
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2.63906 3864.27 2.90 0.20 2.93516 6136.44
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N Ga Ga 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0
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2.63906 3864.27 2.90 0.20 2.93516 6136.44
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N Ga N 1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 0.0
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0.00000 0.00000 2.20 0.20 0.00000 0.00000
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N N Ga 1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0
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0.00000 0.00000 2.90 0.20 0.00000 0.00000
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Ga N Ga 1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 0.0
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0.00000 0.00000 2.87 0.15 0.00000 0.00000
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