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 15:43:05 -255.856485 16.9046 BFGS: 1 15:43:05 -269.307490 12.5741 BFGS: 2 15:43:05 -276.360281 5.0432 BFGS: 3 15:43:05 -279.656568 4.5448 BFGS: 4 15:43:05 -282.362972 3.8692 BFGS: 5 15:43:05 -284.542698 3.0605 BFGS: 6 15:43:05 -286.203253 2.1828 BFGS: 7 15:43:06 -287.355727 1.3159 BFGS: 8 15:43:07 -288.028854 0.5429 BFGS: 9 15:43:08 -288.260594 0.3947 BFGS: 10 15:43:08 -288.280957 0.3640 BFGS: 11 15:43:09 -288.295340 0.3421 BFGS: 12 15:43:10 -288.311598 0.3255 BFGS: 13 15:43:11 -288.342194 0.3285 BFGS: 14 15:43:11 -288.374689 0.3545 BFGS: 15 15:43:12 -288.409036 0.4126 BFGS: 16 15:43:12 -288.444923 0.4650 BFGS: 17 15:43:13 -288.481934 0.5127 BFGS: 18 15:43:14 -288.519795 0.5552 BFGS: 19 15:43:15 -288.558319 0.5925 BFGS: 20 15:43:16 -288.597362 0.6249 BFGS: 21 15:43:18 -288.636809 0.6528 BFGS: 22 15:43:20 -288.676561 0.6768 BFGS: 23 15:43:23 -288.716538 0.6971 BFGS: 24 15:43:24 -288.756666 0.7142 BFGS: 25 15:43:26 -288.796886 0.7285 BFGS: 26 15:43:28 -288.837143 0.7402 BFGS: 27 15:43:29 -288.877390 0.7496 BFGS: 28 15:43:33 -288.917584 0.7571 BFGS: 29 15:43:33 -288.957689 0.7627 BFGS: 30 15:43:35 -288.963531 3.0003 BFGS: 31 15:43:39 -289.015098 2.6882 BFGS: 32 15:43:40 -289.059631 2.5674 BFGS: 33 15:43:42 -289.103017 2.3939 BFGS: 34 15:43:44 -289.144062 2.2432 BFGS: 35 15:43:47 -289.183476 2.0929 BFGS: 36 15:43:49 -289.221360 1.9490 BFGS: 37 15:43:50 -289.257914 1.8102 BFGS: 38 15:43:55 -289.293270 1.6767 BFGS: 39 15:43:56 -289.327542 1.5486 BFGS: 40 15:43:58 -289.360816 1.4259 BFGS: 41 15:43:58 -289.393161 1.3085 BFGS: 42 15:43:59 -289.424626 1.1965 BFGS: 43 15:43:59 -289.455244 1.0897 BFGS: 44 15:44:00 -289.485035 0.9882 BFGS: 45 15:44:00 -289.514003 0.8919 BFGS: 46 15:44:01 -289.542141 0.8006 BFGS: 47 15:44:02 -289.569432 0.7144 BFGS: 48 15:44:03 -289.595847 0.6330 BFGS: 49 15:44:03 -289.621349 0.5564 BFGS: 50 15:44:04 -289.645889 0.4845 BFGS: 51 15:44:05 -289.669414 0.4172 BFGS: 52 15:44:06 -289.691862 0.3861 BFGS: 53 15:44:07 -289.713161 0.3566 BFGS: 54 15:44:09 -289.733238 0.3263 BFGS: 55 15:44:11 -289.752010 0.2953 BFGS: 56 15:44:11 -289.769390 0.2637 BFGS: 57 15:44:13 -289.785284 0.2315 BFGS: 58 15:44:14 -289.799594 0.1986 BFGS: 59 15:44:14 -289.812212 0.1652 BFGS: 60 15:44:15 -289.823025 0.1312 BFGS: 61 15:44:16 -289.831907 0.0968 BFGS: 62 15:44:16 -289.838717 0.0732 BFGS: 63 15:44:17 -289.843287 0.0727 BFGS: 64 15:44:18 -289.845395 0.0906 BFGS: 65 15:44:18 -289.845738 0.0919 BFGS: 66 15:44:19 -289.846988 0.0880 BFGS: 67 15:44:19 -289.847580 0.0793 BFGS: 68 15:44:20 -289.848066 0.0815 BFGS: 69 15:44:20 -289.848591 0.1194 BFGS: 70 15:44:21 -289.849783 0.1599 BFGS: 71 15:44:22 -289.851891 0.1725 BFGS: 72 15:44:23 -289.854493 0.1247 BFGS: 73 15:44:24 -289.856235 0.0826 BFGS: 74 15:44:24 -289.857312 0.0568 BFGS: 75 15:44:25 -289.857549 0.0442 BFGS: 76 15:44:26 -289.857750 0.0417 BFGS: 77 15:44:27 -289.857875 0.0241 BFGS: 78 15:44:28 -289.857928 0.0050 BFGS: 79 15:44:29 -289.857935 0.0011 BFGS: 80 15:44:29 -289.857936 0.0003 BFGS: 81 15:44:30 -289.857936 0.0001 BFGS: 82 15:44:31 -289.857936 0.0000 BFGS: 83 15:44:32 -289.857936 0.0000 BFGS: 84 15:44:33 -289.857936 0.0000 BFGS: 85 15:44:33 -289.857936 0.0000 BFGS: 86 15:44:33 -289.857936 0.0000 BFGS: 87 15:44:34 -289.857936 0.0000 BFGS: 88 15:44:34 -289.857936 0.0000 BFGS: 89 15:44:34 -289.857936 0.0000 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