element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 15:11:46 -255.856485 16.904644 BFGS: 1 15:11:47 -269.307490 12.574140 BFGS: 2 15:11:47 -276.360281 5.043240 BFGS: 3 15:11:47 -279.656568 4.544823 BFGS: 4 15:11:47 -282.362972 3.869229 BFGS: 5 15:11:47 -284.542698 3.060511 BFGS: 6 15:11:47 -286.203253 2.182834 BFGS: 7 15:11:47 -287.355727 1.315853 BFGS: 8 15:11:47 -288.028854 0.542880 BFGS: 9 15:11:47 -288.260594 0.394716 BFGS: 10 15:11:47 -288.280957 0.363992 BFGS: 11 15:11:47 -288.295340 0.342124 BFGS: 12 15:11:47 -288.311598 0.325532 BFGS: 13 15:11:47 -288.342194 0.328516 BFGS: 14 15:11:47 -288.374689 0.354472 BFGS: 15 15:11:47 -288.409036 0.412603 BFGS: 16 15:11:48 -288.444923 0.465047 BFGS: 17 15:11:48 -288.481934 0.512682 BFGS: 18 15:11:48 -288.519795 0.555165 BFGS: 19 15:11:48 -288.558319 0.592477 BFGS: 20 15:11:48 -288.597362 0.624898 BFGS: 21 15:11:48 -288.636809 0.652844 BFGS: 22 15:11:48 -288.676561 0.676762 BFGS: 23 15:11:48 -288.716538 0.697081 BFGS: 24 15:11:49 -288.756666 0.714194 BFGS: 25 15:11:49 -288.796886 0.728454 BFGS: 26 15:11:49 -288.837143 0.740176 BFGS: 27 15:11:49 -288.877390 0.749638 BFGS: 28 15:11:49 -288.917584 0.757086 BFGS: 29 15:11:50 -288.957689 0.762740 BFGS: 30 15:11:50 -288.963531 3.000327 BFGS: 31 15:11:50 -289.015098 2.688202 BFGS: 32 15:11:50 -289.059631 2.567367 BFGS: 33 15:11:50 -289.103017 2.393947 BFGS: 34 15:11:50 -289.144062 2.243196 BFGS: 35 15:11:50 -289.183476 2.092882 BFGS: 36 15:11:50 -289.221360 1.949009 BFGS: 37 15:11:51 -289.257914 1.810162 BFGS: 38 15:11:51 -289.293270 1.676712 BFGS: 39 15:11:51 -289.327542 1.548612 BFGS: 40 15:11:51 -289.360816 1.425882 BFGS: 41 15:11:51 -289.393161 1.308509 BFGS: 42 15:11:51 -289.424626 1.196470 BFGS: 43 15:11:51 -289.455244 1.089723 BFGS: 44 15:11:51 -289.485035 0.988214 BFGS: 45 15:11:51 -289.514003 0.891874 BFGS: 46 15:11:52 -289.542141 0.800623 BFGS: 47 15:11:52 -289.569432 0.714370 BFGS: 48 15:11:52 -289.595847 0.633011 BFGS: 49 15:11:52 -289.621349 0.556437 BFGS: 50 15:11:52 -289.645889 0.484533 BFGS: 51 15:11:52 -289.669414 0.417176 BFGS: 52 15:11:53 -289.691862 0.386142 BFGS: 53 15:11:53 -289.713161 0.356560 BFGS: 54 15:11:53 -289.733238 0.326273 BFGS: 55 15:11:53 -289.752010 0.295309 BFGS: 56 15:11:53 -289.769390 0.263697 BFGS: 57 15:11:53 -289.785284 0.231461 BFGS: 58 15:11:53 -289.799594 0.198621 BFGS: 59 15:11:53 -289.812212 0.165200 BFGS: 60 15:11:53 -289.823025 0.131229 BFGS: 61 15:11:54 -289.831907 0.096779 BFGS: 62 15:11:54 -289.838717 0.073199 BFGS: 63 15:11:54 -289.843287 0.072686 BFGS: 64 15:11:54 -289.845395 0.090598 BFGS: 65 15:11:54 -289.845738 0.091870 BFGS: 66 15:11:54 -289.846988 0.088015 BFGS: 67 15:11:54 -289.847580 0.079256 BFGS: 68 15:11:54 -289.848066 0.081480 BFGS: 69 15:11:54 -289.848591 0.119444 BFGS: 70 15:11:54 -289.849783 0.159918 BFGS: 71 15:11:54 -289.851891 0.172521 BFGS: 72 15:11:54 -289.854493 0.124709 BFGS: 73 15:11:54 -289.856235 0.082641 BFGS: 74 15:11:55 -289.857312 0.056776 BFGS: 75 15:11:55 -289.857549 0.044153 BFGS: 76 15:11:55 -289.857750 0.041707 BFGS: 77 15:11:55 -289.857875 0.024148 BFGS: 78 15:11:55 -289.857928 0.004963 BFGS: 79 15:11:55 -289.857935 0.001095 BFGS: 80 15:11:55 -289.857936 0.000327 BFGS: 81 15:11:55 -289.857936 0.000107 BFGS: 82 15:11:55 -289.857936 0.000036 BFGS: 83 15:11:55 -289.857936 0.000020 BFGS: 84 15:11:55 -289.857936 0.000013 BFGS: 85 15:11:56 -289.857936 0.000006 BFGS: 86 15:11:56 -289.857936 0.000003 BFGS: 87 15:11:56 -289.857936 0.000000 BFGS: 88 15:11:56 -289.857936 0.000000 BFGS: 89 15:11:56 -289.857936 0.000000 Minimization converged after 89 steps. Maximum force component: 4.984228993074052e-09 eV/Angstrom Maximum stress component: 8.994931972968863e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [8.90814327e-01 8.90814327e-01 0.00000000e+00] [1.09185673e-01 1.09185673e-01 6.21032586e-33] [1.09185673e-01 8.90814327e-01 2.61780188e-32] [8.90814327e-01 1.09185673e-01 0.00000000e+00] [6.09185673e-01 6.09185673e-01 5.00000000e-01] [3.90814327e-01 3.90814327e-01 5.00000000e-01] [3.90814327e-01 6.09185673e-01 5.00000000e-01] [6.09185673e-01 3.90814327e-01 5.00000000e-01] [6.12994481e-01 6.12994481e-01 3.54363110e-32] [3.87005519e-01 3.87005519e-01 0.00000000e+00] [3.87005519e-01 6.12994481e-01 2.15616475e-32] [6.12994481e-01 3.87005519e-01 6.15283898e-33] [8.87005519e-01 8.87005519e-01 5.00000000e-01] [1.12994481e-01 1.12994481e-01 5.00000000e-01] [1.12994481e-01 8.87005519e-01 5.00000000e-01] [8.87005519e-01 1.12994481e-01 5.00000000e-01] [2.64266369e-01 0.00000000e+00 1.38737136e-32] [7.35733631e-01 1.53774632e-33 4.62110381e-33] [0.00000000e+00 2.64266369e-01 0.00000000e+00] [0.00000000e+00 7.35733631e-01 0.00000000e+00] [2.35733631e-01 5.00000000e-01 5.00000000e-01] [7.64266369e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.35733631e-01 5.00000000e-01] [5.00000000e-01 7.64266369e-01 5.00000000e-01] [9.02954277e-01 2.06413419e-01 2.42217628e-01] [9.70457231e-02 7.93586581e-01 2.42217628e-01] [7.93586581e-01 9.02954277e-01 2.42217628e-01] [2.06413419e-01 9.70457231e-02 2.42217628e-01] [9.70457231e-02 2.06413419e-01 7.57782372e-01] [9.02954277e-01 7.93586581e-01 7.57782372e-01] [2.06413419e-01 9.02954277e-01 7.57782372e-01] [7.93586581e-01 9.70457231e-02 7.57782372e-01] [5.97045723e-01 2.93586581e-01 2.57782372e-01] [4.02954277e-01 7.06413419e-01 2.57782372e-01] [7.06413419e-01 5.97045723e-01 2.57782372e-01] [2.93586581e-01 4.02954277e-01 2.57782372e-01] [4.02954277e-01 2.93586581e-01 7.42217628e-01] [5.97045723e-01 7.06413419e-01 7.42217628e-01] [2.93586581e-01 5.97045723e-01 7.42217628e-01] [7.06413419e-01 4.02954277e-01 7.42217628e-01]] cellpar = Cell([[10.54210715271571, -1.1823699597727871e-35, 9.034619102473837e-39], [2.2689580966403426e-36, 10.542107152715733, -5.069872690403707e-20], [5.864171591312961e-38, -2.2044146626965562e-20, 5.182352044093882]]) forces = [[ 5.19766012e-31 1.03953202e-30 7.66529048e-31] [-1.55929804e-30 -1.03953202e-30 1.02203873e-30] [-2.06388983e-67 -1.03953202e-30 1.53305810e-30] [-2.07906405e-30 5.19766012e-31 5.11019366e-31] [ 9.09590521e-31 2.59883006e-30 -2.55509683e-31] [-2.07906405e-30 -2.07906405e-30 -2.55509683e-31] [ 2.43975361e-67 1.03953202e-30 1.78856778e-30] [ 2.29519062e-67 1.03953202e-30 5.11019366e-31] [ 4.88376649e-10 4.88376649e-10 7.17432575e-31] [-4.88376649e-10 -4.88376649e-10 1.83766425e-30] [-4.88376649e-10 4.88376649e-10 -2.34868362e-30] [ 4.88376649e-10 -4.88376649e-10 4.39276108e-30] [-4.88376649e-10 -4.88376649e-10 3.04606156e-31] [ 4.88376649e-10 4.88376649e-10 -4.39276108e-30] [ 4.88376649e-10 -4.88376649e-10 4.39276108e-30] [-4.88376649e-10 4.88376649e-10 -6.43683854e-30] [-1.93411920e-09 -1.93411920e-09 1.74778071e-29] [ 1.93411920e-09 1.93411920e-09 -1.33896522e-29] [ 1.93411920e-09 -1.93411920e-09 4.19130362e-30] [-1.93411920e-09 1.93411920e-09 -1.13455747e-29] [ 1.93411920e-09 1.93411920e-09 -1.13455747e-29] [-1.93411920e-09 -1.93411920e-09 1.74778071e-29] [-1.93411920e-09 1.93411920e-09 -1.54337297e-29] [ 1.93411920e-09 -1.93411920e-09 1.21759812e-29] [-4.98422899e-09 5.59016061e-45 -1.02203873e-30] [ 4.98422899e-09 -3.32650248e-29 4.43147695e-48] [-1.14348523e-29 -4.98422899e-09 2.39699769e-29] [ 1.63726294e-29 4.98422899e-09 -2.66528285e-29] [ 4.98422899e-09 -5.59014757e-45 -2.04407746e-30] [-4.98422899e-09 3.32650248e-29 -3.32162588e-30] [ 1.35139163e-29 4.98422899e-09 -2.29479381e-29] [-1.45534483e-29 -4.98422899e-09 2.19258994e-29] [-1.00450147e-09 2.95574388e-09 -4.04872825e-10] [ 1.00450147e-09 -2.95574388e-09 -4.04872825e-10] [-2.95574388e-09 -1.00450147e-09 -4.04872825e-10] [ 2.95574388e-09 1.00450147e-09 -4.04872825e-10] [ 1.00450147e-09 2.95574388e-09 4.04872825e-10] [-1.00450147e-09 -2.95574388e-09 4.04872825e-10] [ 2.95574388e-09 -1.00450147e-09 4.04872825e-10] [-2.95574388e-09 1.00450147e-09 4.04872825e-10] [ 1.00450147e-09 -2.95574388e-09 4.04872825e-10] [-1.00450147e-09 2.95574388e-09 4.04872825e-10] [ 2.95574388e-09 1.00450147e-09 4.04872825e-10] [-2.95574388e-09 -1.00450147e-09 4.04872825e-10] [-1.00450147e-09 -2.95574388e-09 -4.04872825e-10] [ 1.00450147e-09 2.95574388e-09 -4.04872825e-10] [-2.95574388e-09 1.00450147e-09 -4.04872825e-10] [ 2.95574388e-09 -1.00450147e-09 -4.04872825e-10]] stress = [ 6.02210859e-11 6.02210859e-11 -8.99493197e-11 1.79559102e-28 1.35368424e-33 -3.54216012e-51] energy per atom = -6.038706996020814 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0