element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ijkl_m Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1503', '0.64084154', '0.64576919', '0.73651488', '0.91358518', '0.22125659', '0.33005664', '0.70237119', '0.60091251', '0.25989934', '0.32507412'] 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 = [[0.64576919 0.64576919 0.25 ] [0.73651488 0. 0.25 ] [0.91358518 0.22125659 0. ] [0.33005664 0.83005664 0.70237119] [0.60091251 0.25989934 0.32507412]] spacegroup = 140 cell = [[14.1503, 0, 0], [0, 14.1503, 0], [0, 0, 9.0681]] ========================================= Step Time Energy fmax BFGS: 0 19:02:07 -640.115959 0.8457 BFGS: 1 19:02:07 -640.545296 0.6552 BFGS: 2 19:02:08 -640.923437 0.4562 BFGS: 3 19:02:10 -641.110870 0.4215 BFGS: 4 19:02:10 -641.190420 0.1931 BFGS: 5 19:02:11 -641.211027 0.1821 BFGS: 6 19:02:12 -641.226797 0.1815 BFGS: 7 19:02:14 -641.246532 0.1861 BFGS: 8 19:02:15 -641.261197 0.1924 BFGS: 9 19:02:17 -641.272249 0.1968 BFGS: 10 19:02:18 -641.286463 0.1992 BFGS: 11 19:02:19 -641.309553 0.1981 BFGS: 12 19:02:21 -641.333187 0.1920 BFGS: 13 19:02:22 -641.353786 0.1825 BFGS: 14 19:02:24 -641.364507 0.1759 BFGS: 15 19:02:24 -641.371047 0.1726 BFGS: 16 19:02:25 -641.381177 0.1687 BFGS: 17 19:02:27 -641.396581 0.1634 BFGS: 18 19:02:27 -641.409379 0.1590 BFGS: 19 19:02:28 -641.420816 0.1546 BFGS: 20 19:02:29 -641.429549 0.1492 BFGS: 21 19:02:30 -641.434164 0.1435 BFGS: 22 19:02:31 -641.437550 0.1375 BFGS: 23 19:02:32 -641.442091 0.1266 BFGS: 24 19:02:33 -641.445319 0.1173 BFGS: 25 19:02:34 -641.448448 0.1083 BFGS: 26 19:02:34 -641.452530 0.0977 BFGS: 27 19:02:36 -641.458823 0.0986 BFGS: 28 19:02:36 -641.465058 0.1120 BFGS: 29 19:02:37 -641.471256 0.1088 BFGS: 30 19:02:37 -641.476986 0.0931 BFGS: 31 19:02:38 -641.481652 0.0670 BFGS: 32 19:02:39 -641.484554 0.0306 BFGS: 33 19:02:40 -641.485105 0.0233 BFGS: 34 19:02:41 -641.485151 0.0232 BFGS: 35 19:02:42 -641.485244 0.0224 BFGS: 36 19:02:42 -641.485331 0.0229 BFGS: 37 19:02:42 -641.485618 0.0241 BFGS: 38 19:02:43 -641.486038 0.0237 BFGS: 39 19:02:43 -641.486548 0.0204 BFGS: 40 19:02:43 -641.486889 0.0160 BFGS: 41 19:02:44 -641.487117 0.0138 BFGS: 42 19:02:45 -641.487426 0.0167 BFGS: 43 19:02:46 -641.488122 0.0287 BFGS: 44 19:02:46 -641.489298 0.0388 BFGS: 45 19:02:47 -641.490687 0.0429 BFGS: 46 19:02:48 -641.492237 0.0417 BFGS: 47 19:02:49 -641.493805 0.0354 BFGS: 48 19:02:49 -641.495131 0.0235 BFGS: 49 19:02:51 -641.495768 0.0068 BFGS: 50 19:02:52 -641.495808 0.0020 BFGS: 51 19:02:53 -641.495816 0.0001 BFGS: 52 19:02:53 -641.495816 0.0000 BFGS: 53 19:02:54 -641.495816 0.0000 BFGS: 54 19:02:55 -641.495816 0.0000 BFGS: 55 19:02:56 -641.495816 0.0000 BFGS: 56 19:02:56 -641.495816 0.0000 BFGS: 57 19:02:57 -641.495816 0.0000 BFGS: 58 19:02:58 -641.495816 0.0000 Minimization converged after 58 steps. Maximum force component: 4.4706725720522156e-09 eV/Angstrom Maximum stress component: 4.9762891291814644e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.48261642e-01 6.48261642e-01 2.50000000e-01] [3.51738358e-01 3.51738358e-01 2.50000000e-01] [3.51738358e-01 6.48261642e-01 2.50000000e-01] [6.48261642e-01 3.51738358e-01 2.50000000e-01] [1.48261642e-01 1.48261642e-01 7.50000000e-01] [8.51738358e-01 8.51738358e-01 7.50000000e-01] [8.51738358e-01 1.48261642e-01 7.50000000e-01] [1.48261642e-01 8.51738358e-01 7.50000000e-01] [3.51738358e-01 3.51738358e-01 7.50000000e-01] [6.48261642e-01 6.48261642e-01 7.50000000e-01] [6.48261642e-01 3.51738358e-01 7.50000000e-01] [3.51738358e-01 6.48261642e-01 7.50000000e-01] [8.51738358e-01 8.51738358e-01 2.50000000e-01] [1.48261642e-01 1.48261642e-01 2.50000000e-01] [1.48261642e-01 8.51738358e-01 2.50000000e-01] [8.51738358e-01 1.48261642e-01 2.50000000e-01] [7.33112482e-01 1.00000000e+00 2.50000000e-01] [2.66887518e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 7.33112482e-01 2.50000000e-01] [1.00000000e+00 2.66887518e-01 2.50000000e-01] [2.33112482e-01 5.00000000e-01 7.50000000e-01] [7.66887518e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.33112482e-01 7.50000000e-01] [5.00000000e-01 7.66887518e-01 7.50000000e-01] [2.66887518e-01 1.00000000e+00 7.50000000e-01] [7.33112482e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.66887518e-01 7.50000000e-01] [1.00000000e+00 7.33112482e-01 7.50000000e-01] [7.66887518e-01 5.00000000e-01 2.50000000e-01] [2.33112482e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.66887518e-01 2.50000000e-01] [5.00000000e-01 2.33112482e-01 2.50000000e-01] [9.17851605e-01 2.16466007e-01 9.79453711e-17] [8.21483955e-02 7.83533993e-01 9.79453711e-17] [7.83533993e-01 9.17851605e-01 9.79453711e-17] [2.16466007e-01 8.21483955e-02 9.79453711e-17] [8.21483955e-02 2.16466007e-01 5.00000000e-01] [9.17851605e-01 7.83533993e-01 5.00000000e-01] [2.16466007e-01 9.17851605e-01 5.00000000e-01] [7.83533993e-01 8.21483955e-02 5.00000000e-01] [4.17851605e-01 7.16466007e-01 5.00000000e-01] [5.82148395e-01 2.83533993e-01 5.00000000e-01] [2.83533993e-01 4.17851605e-01 5.00000000e-01] [7.16466007e-01 5.82148395e-01 5.00000000e-01] [5.82148395e-01 7.16466007e-01 9.79453711e-17] [4.17851605e-01 2.83533993e-01 9.79453711e-17] [7.16466007e-01 4.17851605e-01 9.79453711e-17] [2.83533993e-01 5.82148395e-01 9.79453711e-17] [3.34253697e-01 8.34253697e-01 6.93363824e-01] [6.65746303e-01 1.65746303e-01 6.93363824e-01] [1.65746303e-01 3.34253697e-01 6.93363824e-01] [8.34253697e-01 6.65746303e-01 6.93363824e-01] [6.65746303e-01 8.34253697e-01 8.06636176e-01] [3.34253697e-01 1.65746303e-01 8.06636176e-01] [8.34253697e-01 3.34253697e-01 8.06636176e-01] [1.65746303e-01 6.65746303e-01 8.06636176e-01] [8.34253697e-01 3.34253697e-01 1.93363824e-01] [1.65746303e-01 6.65746303e-01 1.93363824e-01] [6.65746303e-01 8.34253697e-01 1.93363824e-01] [3.34253697e-01 1.65746303e-01 1.93363824e-01] [1.65746303e-01 3.34253697e-01 3.06636176e-01] [8.34253697e-01 6.65746303e-01 3.06636176e-01] [3.34253697e-01 8.34253697e-01 3.06636176e-01] [6.65746303e-01 1.65746303e-01 3.06636176e-01] [6.00396049e-01 2.59972125e-01 3.28169750e-01] [3.99603951e-01 7.40027875e-01 3.28169750e-01] [7.40027875e-01 6.00396049e-01 3.28169750e-01] [2.59972125e-01 3.99603951e-01 3.28169750e-01] [3.99603951e-01 2.59972125e-01 1.71830250e-01] [6.00396049e-01 7.40027875e-01 1.71830250e-01] [2.59972125e-01 6.00396049e-01 1.71830250e-01] [7.40027875e-01 3.99603951e-01 1.71830250e-01] [1.00396049e-01 7.59972125e-01 8.28169750e-01] [8.99603951e-01 2.40027875e-01 8.28169750e-01] [2.40027875e-01 1.00396049e-01 8.28169750e-01] [7.59972125e-01 8.99603951e-01 8.28169750e-01] [8.99603951e-01 7.59972125e-01 6.71830250e-01] [1.00396049e-01 2.40027875e-01 6.71830250e-01] [7.59972125e-01 1.00396049e-01 6.71830250e-01] [2.40027875e-01 8.99603951e-01 6.71830250e-01] [3.99603951e-01 7.40027875e-01 6.71830250e-01] [6.00396049e-01 2.59972125e-01 6.71830250e-01] [2.59972125e-01 3.99603951e-01 6.71830250e-01] [7.40027875e-01 6.00396049e-01 6.71830250e-01] [6.00396049e-01 7.40027875e-01 8.28169750e-01] [3.99603951e-01 2.59972125e-01 8.28169750e-01] [7.40027875e-01 3.99603951e-01 8.28169750e-01] [2.59972125e-01 6.00396049e-01 8.28169750e-01] [8.99603951e-01 2.40027875e-01 1.71830250e-01] [1.00396049e-01 7.59972125e-01 1.71830250e-01] [7.59972125e-01 8.99603951e-01 1.71830250e-01] [2.40027875e-01 1.00396049e-01 1.71830250e-01] [1.00396049e-01 2.40027875e-01 3.28169750e-01] [8.99603951e-01 7.59972125e-01 3.28169750e-01] [2.40027875e-01 8.99603951e-01 3.28169750e-01] [7.59972125e-01 1.00396049e-01 3.28169750e-01]] cellpar = Cell([[14.19126647455129, -2.704512999657704e-36, 3.486481346873239e-31], [-3.825264390371428e-37, 14.191266474551291, -1.7878759680644918e-17], [-2.9653917671558845e-32, -1.1449530936815162e-17, 9.199703897814459]]) forces = [[ 4.47067257e-09 4.47067257e-09 -5.63325017e-27] [-4.47067257e-09 -4.47067257e-09 5.63325017e-27] [-4.47067257e-09 4.47067257e-09 -5.63393054e-27] [ 4.47067257e-09 -4.47067257e-09 5.63336357e-27] [ 4.47067257e-09 4.47067257e-09 -5.63166264e-27] [-4.47067257e-09 -4.47067257e-09 5.63347696e-27] [-4.47067257e-09 4.47067257e-09 -5.63415733e-27] [ 4.47067257e-09 -4.47067257e-09 5.63256980e-27] [-4.47067257e-09 -4.47067257e-09 5.63461091e-27] [ 4.47067257e-09 4.47067257e-09 -5.63234301e-27] [ 4.47067257e-09 -4.47067257e-09 5.62984832e-27] [-4.47067257e-09 4.47067257e-09 -5.63075548e-27] [-4.47067257e-09 -4.47067257e-09 5.63415733e-27] [ 4.47067257e-09 4.47067257e-09 -5.63075548e-27] [ 4.47067257e-09 -4.47067257e-09 5.63132245e-27] [-4.47067257e-09 4.47067257e-09 -5.63098227e-27] [ 2.10275306e-09 -4.59167269e-30 -6.23673080e-31] [-2.10275306e-09 -2.79873383e-30 -9.07160843e-31] [-2.79873383e-30 2.10275306e-09 -2.65095185e-27] [ 1.39936691e-30 -2.10275306e-09 2.64868395e-27] [ 2.10275306e-09 -1.25724371e-30 -7.93765738e-31] [-2.10275306e-09 -6.99683457e-31 -1.58753148e-30] [-1.39936691e-30 2.10275306e-09 -2.65095185e-27] [ 1.39936691e-30 -2.10275306e-09 2.64913753e-27] [-2.10275306e-09 6.99683457e-31 -5.16600084e-41] [ 2.10275306e-09 -2.53635253e-30 -2.83487763e-31] [ 5.66798349e-47 -2.10275306e-09 2.64777679e-27] [-1.39936691e-30 2.10275306e-09 -2.65004469e-27] [-2.10275306e-09 2.09905037e-30 4.53580421e-31] [ 2.10275306e-09 -2.25210613e-30 -1.13395105e-31] [ 5.66798349e-47 -2.10275306e-09 2.64732321e-27] [-1.39936691e-30 2.10275306e-09 -2.65004469e-27] [-1.12682875e-09 -2.11303247e-09 2.66208797e-27] [ 1.12682875e-09 2.11303247e-09 -2.66208797e-27] [ 2.11303247e-09 -1.12682875e-09 1.41917309e-27] [-2.11303247e-09 1.12682875e-09 -1.41939988e-27] [ 1.12682875e-09 -2.11303247e-09 2.66208797e-27] [-1.12682875e-09 2.11303247e-09 -2.66208797e-27] [-2.11303247e-09 -1.12682875e-09 1.41962668e-27] [ 2.11303247e-09 1.12682875e-09 -1.41962668e-27] [-1.12682875e-09 -2.11303247e-09 2.66208797e-27] [ 1.12682875e-09 2.11303247e-09 -2.66208797e-27] [ 2.11303247e-09 -1.12682875e-09 1.42053384e-27] [-2.11303247e-09 1.12682875e-09 -1.41962668e-27] [ 1.12682875e-09 -2.11303247e-09 2.66163439e-27] [-1.12682875e-09 2.11303247e-09 -2.66231476e-27] [-2.11303247e-09 -1.12682875e-09 1.41917309e-27] [ 2.11303247e-09 1.12682875e-09 -1.41871951e-27] [-1.25941943e-09 -1.25941943e-09 -4.89865750e-10] [ 1.25941943e-09 1.25941943e-09 -4.89865750e-10] [ 1.25941943e-09 -1.25941943e-09 -4.89865750e-10] [-1.25941943e-09 1.25941943e-09 -4.89865750e-10] [ 1.25941943e-09 -1.25941943e-09 4.89865750e-10] [-1.25941943e-09 1.25941943e-09 4.89865750e-10] [-1.25941943e-09 -1.25941943e-09 4.89865750e-10] [ 1.25941943e-09 1.25941943e-09 4.89865750e-10] [-1.25941943e-09 -1.25941943e-09 -4.89865750e-10] [ 1.25941943e-09 1.25941943e-09 -4.89865750e-10] [ 1.25941943e-09 -1.25941943e-09 -4.89865750e-10] [-1.25941943e-09 1.25941943e-09 -4.89865750e-10] [ 1.25941943e-09 -1.25941943e-09 4.89865750e-10] [-1.25941943e-09 1.25941943e-09 4.89865750e-10] [-1.25941943e-09 -1.25941943e-09 4.89865750e-10] [ 1.25941943e-09 1.25941943e-09 4.89865750e-10] [ 1.77067911e-09 8.12249326e-11 -9.48574994e-10] [-1.77067911e-09 -8.12249326e-11 -9.48574994e-10] [-8.12249326e-11 1.77067911e-09 -9.48574994e-10] [ 8.12249326e-11 -1.77067911e-09 -9.48574994e-10] [-1.77067911e-09 8.12249326e-11 9.48574994e-10] [ 1.77067911e-09 -8.12249326e-11 9.48574994e-10] [ 8.12249326e-11 1.77067911e-09 9.48574994e-10] [-8.12249326e-11 -1.77067911e-09 9.48574994e-10] [ 1.77067911e-09 8.12249326e-11 -9.48574994e-10] [-1.77067911e-09 -8.12249326e-11 -9.48574994e-10] [-8.12249326e-11 1.77067911e-09 -9.48574994e-10] [ 8.12249326e-11 -1.77067911e-09 -9.48574994e-10] [-1.77067911e-09 8.12249326e-11 9.48574994e-10] [ 1.77067911e-09 -8.12249326e-11 9.48574994e-10] [ 8.12249326e-11 1.77067911e-09 9.48574994e-10] [-8.12249326e-11 -1.77067911e-09 9.48574994e-10] [-1.77067911e-09 -8.12249326e-11 9.48574994e-10] [ 1.77067911e-09 8.12249326e-11 9.48574994e-10] [ 8.12249326e-11 -1.77067911e-09 9.48574994e-10] [-8.12249326e-11 1.77067911e-09 9.48574994e-10] [ 1.77067911e-09 -8.12249326e-11 -9.48574994e-10] [-1.77067911e-09 8.12249326e-11 -9.48574994e-10] [-8.12249326e-11 -1.77067911e-09 -9.48574994e-10] [ 8.12249326e-11 1.77067911e-09 -9.48574994e-10] [-1.77067911e-09 -8.12249326e-11 9.48574994e-10] [ 1.77067911e-09 8.12249326e-11 9.48574994e-10] [ 8.12249326e-11 -1.77067911e-09 9.48574994e-10] [-8.12249326e-11 1.77067911e-09 9.48574994e-10] [ 1.77067911e-09 -8.12249326e-11 -9.48574994e-10] [-1.77067911e-09 8.12249326e-11 -9.48574994e-10] [-8.12249326e-11 -1.77067911e-09 -9.48574994e-10] [ 8.12249326e-11 1.77067911e-09 -9.48574994e-10]] stress = [ 4.97628913e-11 4.97628913e-11 1.91568770e-11 -7.22394099e-27 1.34453440e-43 -1.85297671e-59] energy per atom = -6.682248088280338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0