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| # DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber, Phys Rev B, 31, 5262, (1985) | ||
| # Stillinger-Weber parameters for various elements and mixtures | ||
| # multiple entries can be added to this file, LAMMPS reads the ones it needs | ||
| # these entries are in LAMMPS "metal" units: | ||
| # epsilon = eV; sigma = Angstroms | ||
| # other quantities are unitless | ||
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| # format of a single entry (one or more lines): | ||
| # element 1, element 2, element 3, | ||
| # epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol | ||
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| # Here are the original parameters in metal units, for Silicon from: | ||
| # | ||
| # Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985) | ||
| # | ||
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| Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333 | ||
| 7.049556277 0.6022245584 4.0 0.0 0.0 |
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| # Structure data of Si (2x2x2 conventional) | ||
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| 64 atoms | ||
| 1 atom types | ||
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| 0.000000 10.800000 xlo xhi | ||
| 0.000000 10.800000 ylo yhi | ||
| 0.000000 10.800000 zlo zhi | ||
| 0.000000 0.000000 0.000000 xy xz yz | ||
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| Masses | ||
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| 1 28.085 | ||
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| Atoms | ||
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| 1 1 0.000000 0.000000 0.000000 | ||
| 2 1 0.000000 0.000000 5.400000 | ||
| 3 1 0.000000 2.700000 2.700000 | ||
| 4 1 0.000000 2.700000 8.100000 | ||
| 5 1 0.000000 5.400000 0.000000 | ||
| 6 1 0.000000 5.400000 5.400000 | ||
| 7 1 0.000000 8.100000 2.700000 | ||
| 8 1 0.000000 8.100000 8.100000 | ||
| 9 1 1.350000 1.350000 1.350000 | ||
| 10 1 1.350000 1.350000 6.750000 | ||
| 11 1 1.350000 4.050000 4.050000 | ||
| 12 1 1.350000 4.050000 9.450000 | ||
| 13 1 1.350000 6.750000 1.350000 | ||
| 14 1 1.350000 6.750000 6.750000 | ||
| 15 1 1.350000 9.450000 4.050000 | ||
| 16 1 1.350000 9.450000 9.450000 | ||
| 17 1 2.700000 0.000000 2.700000 | ||
| 18 1 2.700000 0.000000 8.100000 | ||
| 19 1 2.700000 2.700000 0.000000 | ||
| 20 1 2.700000 2.700000 5.400000 | ||
| 21 1 2.700000 5.400000 2.700000 | ||
| 22 1 2.700000 5.400000 8.100000 | ||
| 23 1 2.700000 8.100000 0.000000 | ||
| 24 1 2.700000 8.100000 5.400000 | ||
| 25 1 4.050000 1.350000 4.050000 | ||
| 26 1 4.050000 1.350000 9.450000 | ||
| 27 1 4.050000 4.050000 1.350000 | ||
| 28 1 4.050000 4.050000 6.750000 | ||
| 29 1 4.050000 6.750000 4.050000 | ||
| 30 1 4.050000 6.750000 9.450000 | ||
| 31 1 4.050000 9.450000 1.350000 | ||
| 32 1 4.050000 9.450000 6.750000 | ||
| 33 1 5.400000 0.000000 0.000000 | ||
| 34 1 5.400000 0.000000 5.400000 | ||
| 35 1 5.400000 2.700000 2.700000 | ||
| 36 1 5.400000 2.700000 8.100000 | ||
| 37 1 5.400000 5.400000 0.000000 | ||
| 38 1 5.400000 5.400000 5.400000 | ||
| 39 1 5.400000 8.100000 2.700000 | ||
| 40 1 5.400000 8.100000 8.100000 | ||
| 41 1 6.750000 1.350000 1.350000 | ||
| 42 1 6.750000 1.350000 6.750000 | ||
| 43 1 6.750000 4.050000 4.050000 | ||
| 44 1 6.750000 4.050000 9.450000 | ||
| 45 1 6.750000 6.750000 1.350000 | ||
| 46 1 6.750000 6.750000 6.750000 | ||
| 47 1 6.750000 9.450000 4.050000 | ||
| 48 1 6.750000 9.450000 9.450000 | ||
| 49 1 8.100000 0.000000 2.700000 | ||
| 50 1 8.100000 0.000000 8.100000 | ||
| 51 1 8.100000 2.700000 0.000000 | ||
| 52 1 8.100000 2.700000 5.400000 | ||
| 53 1 8.100000 5.400000 2.700000 | ||
| 54 1 8.100000 5.400000 8.100000 | ||
| 55 1 8.100000 8.100000 0.000000 | ||
| 56 1 8.100000 8.100000 5.400000 | ||
| 57 1 9.450000 1.350000 4.050000 | ||
| 58 1 9.450000 1.350000 9.450000 | ||
| 59 1 9.450000 4.050000 1.350000 | ||
| 60 1 9.450000 4.050000 6.750000 | ||
| 61 1 9.450000 6.750000 4.050000 | ||
| 62 1 9.450000 6.750000 9.450000 | ||
| 63 1 9.450000 9.450000 1.350000 | ||
| 64 1 9.450000 9.450000 6.750000 |
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| units metal | ||
| atom_style atomic | ||
| boundary p p p | ||
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| read_data tmp.lammps | ||
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| pair_style sw | ||
| pair_coeff * * Si.sw Si | ||
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| dump 1 all custom 1 FORCE fx fy fz | ||
| dump 2 all custom 1 COORD xu yu zu | ||
| dump_modify 1 format float "%20.15f" | ||
| dump_modify 2 format float "%20.15f" | ||
| run 0 | ||
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