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 18:06:30 -318.719557 0.9988 BFGS: 1 18:06:30 -318.947972 0.5570 BFGS: 2 18:06:30 -319.049644 0.4235 BFGS: 3 18:06:30 -319.107637 0.3903 BFGS: 4 18:06:30 -319.144582 0.3783 BFGS: 5 18:06:30 -319.162248 0.3790 BFGS: 6 18:06:30 -319.184753 0.3738 BFGS: 7 18:06:30 -319.223246 0.3503 BFGS: 8 18:06:30 -319.260792 0.3962 BFGS: 9 18:06:30 -319.298576 0.3986 BFGS: 10 18:06:31 -319.335049 0.3618 BFGS: 11 18:06:31 -319.368119 0.2997 BFGS: 12 18:06:31 -319.395945 0.2220 BFGS: 13 18:06:31 -319.417127 0.1478 BFGS: 14 18:06:31 -319.430601 0.1286 BFGS: 15 18:06:31 -319.435469 0.1127 BFGS: 16 18:06:31 -319.437625 0.1061 BFGS: 17 18:06:31 -319.441839 0.0930 BFGS: 18 18:06:31 -319.444085 0.0866 BFGS: 19 18:06:31 -319.446941 0.0833 BFGS: 20 18:06:31 -319.451008 0.0812 BFGS: 21 18:06:31 -319.457224 0.1030 BFGS: 22 18:06:31 -319.462407 0.0870 BFGS: 23 18:06:31 -319.464305 0.0438 BFGS: 24 18:06:31 -319.464618 0.0463 BFGS: 25 18:06:31 -319.464738 0.0464 BFGS: 26 18:06:31 -319.464924 0.0452 BFGS: 27 18:06:31 -319.465274 0.0414 BFGS: 28 18:06:31 -319.465861 0.0466 BFGS: 29 18:06:31 -319.466550 0.0395 BFGS: 30 18:06:31 -319.467057 0.0308 BFGS: 31 18:06:31 -319.467368 0.0323 BFGS: 32 18:06:32 -319.467733 0.0342 BFGS: 33 18:06:32 -319.468539 0.0522 BFGS: 34 18:06:32 -319.470310 0.0831 BFGS: 35 18:06:32 -319.472274 0.0970 BFGS: 36 18:06:32 -319.474441 0.1003 BFGS: 37 18:06:32 -319.476695 0.0960 BFGS: 38 18:06:32 -319.478892 0.0859 BFGS: 39 18:06:32 -319.480879 0.0711 BFGS: 40 18:06:32 -319.482481 0.0524 BFGS: 41 18:06:32 -319.483550 0.0309 BFGS: 42 18:06:32 -319.484008 0.0110 BFGS: 43 18:06:32 -319.484025 0.0098 BFGS: 44 18:06:32 -319.484032 0.0092 BFGS: 45 18:06:32 -319.484043 0.0085 BFGS: 46 18:06:32 -319.484056 0.0081 BFGS: 47 18:06:32 -319.484083 0.0076 BFGS: 48 18:06:32 -319.484118 0.0075 BFGS: 49 18:06:33 -319.484149 0.0078 BFGS: 50 18:06:33 -319.484168 0.0082 BFGS: 51 18:06:33 -319.484184 0.0085 BFGS: 52 18:06:33 -319.484215 0.0087 BFGS: 53 18:06:33 -319.484282 0.0088 BFGS: 54 18:06:33 -319.484410 0.0115 BFGS: 55 18:06:33 -319.484578 0.0106 BFGS: 56 18:06:33 -319.484688 0.0054 BFGS: 57 18:06:33 -319.484715 0.0011 BFGS: 58 18:06:33 -319.484717 0.0001 BFGS: 59 18:06:33 -319.484717 0.0000 BFGS: 60 18:06:33 -319.484717 0.0000 BFGS: 61 18:06:33 -319.484717 0.0000 BFGS: 62 18:06:33 -319.484717 0.0000 BFGS: 63 18:06:33 -319.484717 0.0000 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