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 14:11:31 -318.719557 0.998826 BFGS: 1 14:11:31 -318.947972 0.557028 BFGS: 2 14:11:31 -319.049644 0.423531 BFGS: 3 14:11:31 -319.107637 0.390333 BFGS: 4 14:11:31 -319.144582 0.378295 BFGS: 5 14:11:31 -319.162248 0.379027 BFGS: 6 14:11:31 -319.184753 0.373819 BFGS: 7 14:11:31 -319.223246 0.350331 BFGS: 8 14:11:31 -319.260792 0.396189 BFGS: 9 14:11:31 -319.298576 0.398555 BFGS: 10 14:11:31 -319.335049 0.361756 BFGS: 11 14:11:31 -319.368119 0.299664 BFGS: 12 14:11:31 -319.395945 0.221977 BFGS: 13 14:11:31 -319.417127 0.147827 BFGS: 14 14:11:31 -319.430601 0.128615 BFGS: 15 14:11:31 -319.435469 0.112738 BFGS: 16 14:11:31 -319.437625 0.106077 BFGS: 17 14:11:31 -319.441839 0.092970 BFGS: 18 14:11:31 -319.444085 0.086627 BFGS: 19 14:11:31 -319.446941 0.083277 BFGS: 20 14:11:31 -319.451008 0.081211 BFGS: 21 14:11:31 -319.457224 0.102953 BFGS: 22 14:11:31 -319.462407 0.086952 BFGS: 23 14:11:31 -319.464305 0.043826 BFGS: 24 14:11:31 -319.464618 0.046271 BFGS: 25 14:11:31 -319.464738 0.046353 BFGS: 26 14:11:32 -319.464924 0.045157 BFGS: 27 14:11:32 -319.465274 0.041376 BFGS: 28 14:11:32 -319.465861 0.046624 BFGS: 29 14:11:32 -319.466550 0.039532 BFGS: 30 14:11:32 -319.467057 0.030822 BFGS: 31 14:11:32 -319.467368 0.032315 BFGS: 32 14:11:32 -319.467733 0.034179 BFGS: 33 14:11:32 -319.468539 0.052206 BFGS: 34 14:11:32 -319.470310 0.083132 BFGS: 35 14:11:32 -319.472274 0.097022 BFGS: 36 14:11:32 -319.474441 0.100263 BFGS: 37 14:11:32 -319.476695 0.095986 BFGS: 38 14:11:32 -319.478892 0.085897 BFGS: 39 14:11:32 -319.480879 0.071072 BFGS: 40 14:11:32 -319.482481 0.052441 BFGS: 41 14:11:32 -319.483550 0.030946 BFGS: 42 14:11:32 -319.484008 0.011011 BFGS: 43 14:11:33 -319.484025 0.009798 BFGS: 44 14:11:33 -319.484032 0.009212 BFGS: 45 14:11:33 -319.484043 0.008514 BFGS: 46 14:11:33 -319.484056 0.008067 BFGS: 47 14:11:33 -319.484083 0.007603 BFGS: 48 14:11:34 -319.484118 0.007456 BFGS: 49 14:11:34 -319.484149 0.007755 BFGS: 50 14:11:34 -319.484168 0.008178 BFGS: 51 14:11:34 -319.484184 0.008475 BFGS: 52 14:11:34 -319.484215 0.008666 BFGS: 53 14:11:34 -319.484282 0.008833 BFGS: 54 14:11:34 -319.484410 0.011494 BFGS: 55 14:11:34 -319.484578 0.010633 BFGS: 56 14:11:34 -319.484688 0.005422 BFGS: 57 14:11:34 -319.484715 0.001101 BFGS: 58 14:11:34 -319.484717 0.000092 BFGS: 59 14:11:34 -319.484717 0.000008 BFGS: 60 14:11:34 -319.484717 0.000001 BFGS: 61 14:11:35 -319.484717 0.000000 BFGS: 62 14:11:35 -319.484717 0.000000 BFGS: 63 14:11:35 -319.484717 0.000000 Minimization converged after 63 steps. Maximum force component: 5.953117218800154e-09 eV/Angstrom Maximum stress component: 4.64831403779318e-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 9.01383762e-36] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.46227824e-35] [7.50000000e-01 7.50000000e-01 4.86477896e-36] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 1.24325209e-35] [2.02052055e-01 1.69637407e-36 0.00000000e+00] [7.97947945e-01 3.08795549e-38 5.00000000e-01] [7.02052055e-01 5.00000000e-01 0.00000000e+00] [2.97947945e-01 5.00000000e-01 5.00000000e-01] [7.97947945e-01 4.07014829e-37 2.81383978e-36] [2.02052055e-01 5.20189254e-37 5.00000000e-01] [2.97947945e-01 5.00000000e-01 1.07998543e-36] [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([[9.863554097558312, 9.087394911717936e-37, 0.0], [4.290691299015488e-36, 10.467055507815221, 0.0], [0.0, 0.0, 9.168339045017849]]) forces = [[ 2.43155382e-31 2.58032840e-31 1.58211905e-30] [ 3.64733073e-31 2.58032840e-31 -7.91059526e-31] [ 9.72621527e-31 8.96086322e-68 -4.52034015e-31] [-4.86310763e-31 -4.48043161e-68 -9.04068030e-31] [-7.29466145e-31 -6.72064742e-68 9.04068030e-31] [ 4.86310763e-31 -1.03213136e-30 -2.71220409e-30] [ 1.21577691e-31 -1.93524630e-31 -1.13008504e-31] [ 1.21577691e-31 2.58032840e-31 -9.04068030e-31] [-4.51739361e-10 -4.16192169e-47 0.00000000e+00] [ 4.51739361e-10 4.16192169e-47 0.00000000e+00] [-4.51739361e-10 -4.16192169e-47 0.00000000e+00] [ 4.51739361e-10 1.29016420e-31 0.00000000e+00] [ 4.51739361e-10 4.16192169e-47 0.00000000e+00] [-4.51739361e-10 -4.16192169e-47 0.00000000e+00] [ 4.51739361e-10 4.16192169e-47 0.00000000e+00] [-4.51739361e-10 -6.45082100e-32 0.00000000e+00] [ 3.09886905e-46 7.55962900e-10 -2.10198211e-09] [-3.09886905e-46 -7.55962900e-10 -2.10198211e-09] [ 3.09886905e-46 7.55962900e-10 2.10198211e-09] [-3.09886905e-46 -7.55962900e-10 2.10198211e-09] [ 3.09886905e-46 7.55962900e-10 -2.10198211e-09] [-3.09886905e-46 -7.55962900e-10 -2.10198211e-09] [ 3.09886905e-46 7.55962900e-10 2.10198211e-09] [-3.09886905e-46 -7.55962900e-10 2.10198211e-09] [ 3.42718678e-10 2.26844719e-09 1.08488164e-29] [-3.42718678e-10 -2.26844719e-09 -2.71220409e-30] [-3.42718678e-10 2.26844719e-09 7.23254424e-30] [ 3.42718678e-10 -2.26844719e-09 -1.26569524e-29] [ 3.42718678e-10 2.26844719e-09 3.61627212e-30] [-3.42718678e-10 -2.26844719e-09 -3.61627212e-30] [-3.42718678e-10 2.26844719e-09 3.61627212e-30] [ 3.42718678e-10 -2.26844719e-09 -5.42440818e-30] [ 2.54209621e-09 -5.95311722e-09 -4.73799038e-09] [-2.54209621e-09 5.95311722e-09 -4.73799038e-09] [-2.54209621e-09 -5.95311722e-09 4.73799038e-09] [ 2.54209621e-09 5.95311722e-09 4.73799038e-09] [ 2.54209621e-09 -5.95311722e-09 -4.73799038e-09] [-2.54209621e-09 5.95311722e-09 -4.73799038e-09] [-2.54209621e-09 -5.95311722e-09 4.73799038e-09] [ 2.54209621e-09 5.95311722e-09 4.73799038e-09] [-2.54209621e-09 5.95311722e-09 4.73799038e-09] [ 2.54209621e-09 -5.95311722e-09 4.73799038e-09] [ 2.54209621e-09 5.95311722e-09 -4.73799038e-09] [-2.54209621e-09 -5.95311722e-09 -4.73799038e-09] [-2.54209621e-09 5.95311722e-09 4.73799038e-09] [ 2.54209621e-09 -5.95311722e-09 4.73799038e-09] [ 2.54209621e-09 5.95311722e-09 -4.73799038e-09] [-2.54209621e-09 -5.95311722e-09 -4.73799038e-09]] stress = [ 3.43880007e-11 1.23190013e-11 -4.64831404e-11 0.00000000e+00 0.00000000e+00 -8.40974564e-48] energy per atom = -6.6559316086148925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0