element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] 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. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 15:07:07 -318.719557 0.998826 BFGS: 1 15:07:07 -318.947972 0.557028 BFGS: 2 15:07:07 -319.049644 0.423531 BFGS: 3 15:07:07 -319.107637 0.390333 BFGS: 4 15:07:07 -319.144582 0.378295 BFGS: 5 15:07:07 -319.162248 0.379027 BFGS: 6 15:07:07 -319.184753 0.373819 BFGS: 7 15:07:07 -319.223246 0.350331 BFGS: 8 15:07:07 -319.260792 0.396189 BFGS: 9 15:07:07 -319.298576 0.398555 BFGS: 10 15:07:07 -319.335049 0.361756 BFGS: 11 15:07:07 -319.368119 0.299664 BFGS: 12 15:07:07 -319.395945 0.221977 BFGS: 13 15:07:07 -319.417127 0.147827 BFGS: 14 15:07:07 -319.430601 0.128615 BFGS: 15 15:07:07 -319.435469 0.112738 BFGS: 16 15:07:07 -319.437625 0.106077 BFGS: 17 15:07:07 -319.441839 0.092970 BFGS: 18 15:07:08 -319.444085 0.086627 BFGS: 19 15:07:08 -319.446941 0.083277 BFGS: 20 15:07:08 -319.451008 0.081211 BFGS: 21 15:07:08 -319.457224 0.102953 BFGS: 22 15:07:08 -319.462407 0.086952 BFGS: 23 15:07:08 -319.464305 0.043826 BFGS: 24 15:07:08 -319.464618 0.046271 BFGS: 25 15:07:09 -319.464738 0.046353 BFGS: 26 15:07:09 -319.464924 0.045157 BFGS: 27 15:07:09 -319.465274 0.041376 BFGS: 28 15:07:09 -319.465861 0.046624 BFGS: 29 15:07:09 -319.466550 0.039532 BFGS: 30 15:07:09 -319.467057 0.030822 BFGS: 31 15:07:09 -319.467368 0.032315 BFGS: 32 15:07:09 -319.467733 0.034179 BFGS: 33 15:07:09 -319.468539 0.052206 BFGS: 34 15:07:09 -319.470310 0.083132 BFGS: 35 15:07:09 -319.472274 0.097022 BFGS: 36 15:07:10 -319.474441 0.100263 BFGS: 37 15:07:10 -319.476695 0.095986 BFGS: 38 15:07:10 -319.478892 0.085897 BFGS: 39 15:07:10 -319.480879 0.071072 BFGS: 40 15:07:10 -319.482481 0.052441 BFGS: 41 15:07:10 -319.483550 0.030946 BFGS: 42 15:07:10 -319.484008 0.011011 BFGS: 43 15:07:10 -319.484025 0.009798 BFGS: 44 15:07:10 -319.484032 0.009212 BFGS: 45 15:07:10 -319.484043 0.008514 BFGS: 46 15:07:11 -319.484056 0.008067 BFGS: 47 15:07:11 -319.484083 0.007603 BFGS: 48 15:07:11 -319.484118 0.007456 BFGS: 49 15:07:11 -319.484149 0.007755 BFGS: 50 15:07:11 -319.484168 0.008178 BFGS: 51 15:07:11 -319.484184 0.008475 BFGS: 52 15:07:11 -319.484215 0.008666 BFGS: 53 15:07:11 -319.484282 0.008833 BFGS: 54 15:07:11 -319.484410 0.011494 BFGS: 55 15:07:11 -319.484578 0.010633 BFGS: 56 15:07:11 -319.484688 0.005422 BFGS: 57 15:07:11 -319.484715 0.001101 BFGS: 58 15:07:11 -319.484717 0.000092 BFGS: 59 15:07:11 -319.484717 0.000008 BFGS: 60 15:07:11 -319.484717 0.000001 BFGS: 61 15:07:11 -319.484717 0.000000 BFGS: 62 15:07:12 -319.484717 0.000000 BFGS: 63 15:07:12 -319.484717 0.000000 Minimization converged after 63 steps. Maximum force component: 5.9531060541198635e-09 eV/Angstrom Maximum stress component: 4.648287489163762e-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 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.65979975e-35] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.02052055e-01 0.00000000e+00 2.30712918e-37] [7.97947945e-01 0.00000000e+00 5.00000000e-01] [7.02052055e-01 5.00000000e-01 0.00000000e+00] [2.97947945e-01 5.00000000e-01 5.00000000e-01] [7.97947945e-01 3.59987970e-38 2.82187521e-37] [2.02052055e-01 5.94964871e-38 5.00000000e-01] [2.97947945e-01 5.00000000e-01 3.60041063e-37] [7.02052055e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.31080001e-01 4.45557412e-01] [1.00000000e+00 1.68919999e-01 9.45557412e-01] [1.00000000e+00 8.31080001e-01 5.44425880e-02] [1.00000000e+00 1.68919999e-01 5.54442588e-01] [5.00000000e-01 3.31080001e-01 4.45557412e-01] [5.00000000e-01 6.68919999e-01 9.45557412e-01] [5.00000000e-01 3.31080001e-01 5.44425880e-02] [5.00000000e-01 6.68919999e-01 5.54442588e-01] [2.01474770e-01 8.71832544e-01 2.50000000e-01] [7.98525230e-01 1.28167456e-01 7.50000000e-01] [7.98525230e-01 8.71832544e-01 2.50000000e-01] [2.01474770e-01 1.28167456e-01 7.50000000e-01] [7.01474770e-01 3.71832544e-01 2.50000000e-01] [2.98525230e-01 6.28167456e-01 7.50000000e-01] [2.98525230e-01 3.71832544e-01 2.50000000e-01] [7.01474770e-01 6.28167456e-01 7.50000000e-01] [8.39308273e-01 1.35625965e-01 5.77088438e-01] [1.60691727e-01 8.64374035e-01 7.70884378e-02] [1.60691727e-01 1.35625965e-01 9.22911562e-01] [8.39308273e-01 8.64374035e-01 4.22911562e-01] [3.39308273e-01 6.35625965e-01 5.77088438e-01] [6.60691727e-01 3.64374035e-01 7.70884378e-02] [6.60691727e-01 6.35625965e-01 9.22911562e-01] [3.39308273e-01 3.64374035e-01 4.22911562e-01] [1.60691727e-01 8.64374035e-01 4.22911562e-01] [8.39308273e-01 1.35625965e-01 9.22911562e-01] [8.39308273e-01 8.64374035e-01 7.70884378e-02] [1.60691727e-01 1.35625965e-01 5.77088438e-01] [6.60691727e-01 3.64374035e-01 4.22911562e-01] [3.39308273e-01 6.35625965e-01 9.22911562e-01] [3.39308273e-01 3.64374035e-01 7.70884378e-02] [6.60691727e-01 6.35625965e-01 5.77088438e-01]] cellpar = Cell([[9.86355409755831, -1.8385355862959885e-36, 0.0], [2.229169184446712e-37, 10.467055507815221, 0.0], [0.0, 0.0, 9.168339045017849]]) forces = [[ 9.72621527e-31 -3.87049260e-30 2.48618708e-30] [-1.16714583e-29 4.12852544e-30 9.04068030e-30] [ 4.86310763e-31 2.58032840e-30 4.52034015e-30] [-7.78097221e-30 4.12852544e-30 1.80813606e-30] [ 7.78097221e-30 -1.23855763e-29 -3.61627212e-30] [-3.89048611e-30 -1.59980361e-29 -9.94474833e-30] [ 7.78097221e-30 1.23855763e-29 1.80813606e-30] [-4.61995225e-30 5.16065680e-30 -1.00012526e-29] [-4.51745330e-10 8.42039145e-47 0.00000000e+00] [ 4.51745330e-10 -8.42039145e-47 0.00000000e+00] [-4.51745330e-10 8.42039145e-47 0.00000000e+00] [ 4.51745330e-10 -8.42039145e-47 0.00000000e+00] [ 4.51745330e-10 -8.42039145e-47 0.00000000e+00] [-4.51745330e-10 8.42039145e-47 0.00000000e+00] [ 4.51745330e-10 -8.42039145e-47 0.00000000e+00] [-4.51745330e-10 8.42039145e-47 0.00000000e+00] [ 9.72621527e-31 7.55966869e-10 -2.10198116e-09] [-9.72621527e-31 -7.55966869e-10 -2.10198116e-09] [ 9.72621527e-31 7.55966869e-10 2.10198116e-09] [-9.72621527e-31 -7.55966869e-10 2.10198116e-09] [ 9.72621527e-31 7.55966869e-10 -2.10198116e-09] [-9.72621527e-31 -7.55966869e-10 -2.10198116e-09] [ 9.72621527e-31 7.55966869e-10 2.10198116e-09] [-9.72621527e-31 -7.55966869e-10 2.10198116e-09] [ 3.42692439e-10 2.26844452e-09 0.00000000e+00] [-3.42692439e-10 -2.26844452e-09 6.78051022e-31] [-3.42692439e-10 2.26844452e-09 0.00000000e+00] [ 3.42692439e-10 -2.26844452e-09 -6.78051022e-31] [ 3.42692439e-10 2.26844452e-09 0.00000000e+00] [-3.42692439e-10 -2.26844452e-09 -4.37907952e-31] [-3.42692439e-10 2.26844452e-09 0.00000000e+00] [ 3.42692439e-10 -2.26844452e-09 -6.78051022e-31] [ 2.54206651e-09 -5.95310605e-09 -4.73798653e-09] [-2.54206651e-09 5.95310605e-09 -4.73798653e-09] [-2.54206651e-09 -5.95310605e-09 4.73798653e-09] [ 2.54206651e-09 5.95310605e-09 4.73798653e-09] [ 2.54206651e-09 -5.95310605e-09 -4.73798653e-09] [-2.54206651e-09 5.95310605e-09 -4.73798653e-09] [-2.54206651e-09 -5.95310605e-09 4.73798653e-09] [ 2.54206651e-09 5.95310605e-09 4.73798653e-09] [-2.54206651e-09 5.95310605e-09 4.73798653e-09] [ 2.54206651e-09 -5.95310605e-09 4.73798653e-09] [ 2.54206651e-09 5.95310605e-09 -4.73798653e-09] [-2.54206651e-09 -5.95310605e-09 -4.73798653e-09] [-2.54206651e-09 5.95310605e-09 4.73798653e-09] [ 2.54206651e-09 -5.95310605e-09 4.73798653e-09] [ 2.54206651e-09 5.95310605e-09 -4.73798653e-09] [-2.54206651e-09 -5.95310605e-09 -4.73798653e-09]] stress = [ 3.43880166e-11 1.23191866e-11 -4.64828749e-11 0.00000000e+00 0.00000000e+00 9.55108013e-34] energy per atom = -6.655931608614893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0