element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 15:42:23 -240.218933 0.7392 BFGS: 1 15:42:24 -240.329165 0.6420 BFGS: 2 15:42:24 -240.482106 0.4203 BFGS: 3 15:42:24 -240.524239 0.2664 BFGS: 4 15:42:24 -240.540813 0.1648 BFGS: 5 15:42:24 -240.552335 0.1636 BFGS: 6 15:42:24 -240.563467 0.1613 BFGS: 7 15:42:24 -240.569682 0.1553 BFGS: 8 15:42:24 -240.573695 0.1463 BFGS: 9 15:42:24 -240.578589 0.1345 BFGS: 10 15:42:24 -240.585381 0.1632 BFGS: 11 15:42:24 -240.591678 0.1192 BFGS: 12 15:42:24 -240.595951 0.0936 BFGS: 13 15:42:24 -240.599675 0.0920 BFGS: 14 15:42:25 -240.605534 0.1785 BFGS: 15 15:42:25 -240.615291 0.2420 BFGS: 16 15:42:25 -240.625581 0.2306 BFGS: 17 15:42:25 -240.634016 0.1154 BFGS: 18 15:42:25 -240.636978 0.0855 BFGS: 19 15:42:25 -240.639411 0.0920 BFGS: 20 15:42:25 -240.642867 0.1104 BFGS: 21 15:42:25 -240.648102 0.1414 BFGS: 22 15:42:25 -240.652549 0.0891 BFGS: 23 15:42:25 -240.654677 0.0513 BFGS: 24 15:42:25 -240.655712 0.0412 BFGS: 25 15:42:25 -240.656925 0.0631 BFGS: 26 15:42:25 -240.658492 0.0767 BFGS: 27 15:42:25 -240.659756 0.0529 BFGS: 28 15:42:25 -240.660432 0.0469 BFGS: 29 15:42:25 -240.660965 0.0509 BFGS: 30 15:42:25 -240.661863 0.0628 BFGS: 31 15:42:25 -240.663309 0.0691 BFGS: 32 15:42:25 -240.664944 0.0658 BFGS: 33 15:42:25 -240.666038 0.0654 BFGS: 34 15:42:25 -240.666678 0.0633 BFGS: 35 15:42:25 -240.667429 0.0612 BFGS: 36 15:42:25 -240.668900 0.0732 BFGS: 37 15:42:25 -240.671330 0.0922 BFGS: 38 15:42:25 -240.673630 0.0732 BFGS: 39 15:42:25 -240.675478 0.0754 BFGS: 40 15:42:25 -240.676066 0.0791 BFGS: 41 15:42:25 -240.676780 0.0808 BFGS: 42 15:42:25 -240.678006 0.0829 BFGS: 43 15:42:25 -240.680509 0.1142 BFGS: 44 15:42:25 -240.682642 0.1156 BFGS: 45 15:42:25 -240.684645 0.1027 BFGS: 46 15:42:25 -240.686441 0.0819 BFGS: 47 15:42:25 -240.687941 0.0570 BFGS: 48 15:42:25 -240.689119 0.0363 BFGS: 49 15:42:25 -240.690023 0.0357 BFGS: 50 15:42:25 -240.690783 0.0377 BFGS: 51 15:42:25 -240.691592 0.0475 BFGS: 52 15:42:25 -240.692616 0.0628 BFGS: 53 15:42:25 -240.693950 0.0708 BFGS: 54 15:42:25 -240.695628 0.0668 BFGS: 55 15:42:25 -240.697055 0.0384 BFGS: 56 15:42:25 -240.697355 0.0163 BFGS: 57 15:42:25 -240.697441 0.0010 BFGS: 58 15:42:25 -240.697443 0.0002 BFGS: 59 15:42:25 -240.697443 0.0001 BFGS: 60 15:42:25 -240.697443 0.0000 BFGS: 61 15:42:25 -240.697443 0.0000 BFGS: 62 15:42:25 -240.697443 0.0000 BFGS: 63 15:42:25 -240.697443 0.0000 BFGS: 64 15:42:25 -240.697443 0.0000 BFGS: 65 15:42:25 -240.697443 0.0000 BFGS: 66 15:42:25 -240.697443 0.0000 Minimization converged after 66 steps. Maximum force component: 6.1983807023678674e-09 eV/Angstrom Maximum stress component: 1.0398798449152268e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.45328842 0.11255708 0.38114043] [0.54671158 0.88744292 0.88114043] [0.38744292 0.95328842 0.13114043] [0.61255708 0.04671158 0.63114043] [0.04671158 0.61255708 0.36885957] [0.95328842 0.38744292 0.86885957] [0.11255708 0.45328842 0.61885957] [0.88744292 0.54671158 0.11885957] [0.12943961 0.1107271 0.28574394] [0.87056039 0.8892729 0.78574394] [0.3892729 0.62943961 0.03574394] [0.6107271 0.37056039 0.53574394] [0.37056039 0.6107271 0.46425606] [0.62943961 0.3892729 0.96425606] [0.1107271 0.12943961 0.71425606] [0.8892729 0.87056039 0.21425606] [0.36366195 0.30964978 0.14587702] [0.63633805 0.69035022 0.64587702] [0.19035022 0.86366195 0.89587702] [0.80964978 0.13633805 0.39587702] [0.13633805 0.80964978 0.60412298] [0.86366195 0.19035022 0.10412298] [0.30964978 0.36366195 0.85412298] [0.69035022 0.63633805 0.35412298] [0.42180697 0.42180697 0. ] [0.57819303 0.57819303 0.5 ] [0.07819303 0.92180697 0.75 ] [0.92180697 0.07819303 0.25 ] [0.33369396 0.12326254 0.23135741] [0.66630604 0.87673746 0.73135741] [0.37673746 0.83369396 0.98135741] [0.62326254 0.16630604 0.48135741] [0.16630604 0.62326254 0.51864259] [0.83369396 0.37673746 0.01864259] [0.12326254 0.33369396 0.76864259] [0.87673746 0.66630604 0.26864259]] cellpar = Cell([[7.63280265564436, 1.1057955015676799e-35, -1.2777851463606356e-38], [5.388542909394818e-36, 7.632802655644373, -3.8121407238937843e-19], [-3.627464608457369e-37, -4.34424226412763e-19, 9.080065076599269]]) forces = [[ 1.72795794e-09 -6.08034321e-10 8.56377210e-10] [-1.72795794e-09 6.08034321e-10 8.56377210e-10] [ 6.08034321e-10 1.72795794e-09 8.56377210e-10] [-6.08034321e-10 -1.72795794e-09 8.56377210e-10] [-1.72795794e-09 -6.08034321e-10 -8.56377210e-10] [ 1.72795794e-09 6.08034321e-10 -8.56377210e-10] [-6.08034321e-10 1.72795794e-09 -8.56377210e-10] [ 6.08034321e-10 -1.72795794e-09 -8.56377210e-10] [-3.15713790e-09 -1.57980364e-09 -3.03458015e-09] [ 3.15713790e-09 1.57980364e-09 -3.03458015e-09] [ 1.57980364e-09 -3.15713790e-09 -3.03458015e-09] [-1.57980364e-09 3.15713790e-09 -3.03458015e-09] [ 3.15713790e-09 -1.57980364e-09 3.03458015e-09] [-3.15713790e-09 1.57980364e-09 3.03458015e-09] [-1.57980364e-09 -3.15713790e-09 3.03458015e-09] [ 1.57980364e-09 3.15713790e-09 3.03458015e-09] [ 6.91451878e-11 1.43634717e-09 -2.33550110e-09] [-6.91451878e-11 -1.43634717e-09 -2.33550110e-09] [-1.43634717e-09 6.91451878e-11 -2.33550110e-09] [ 1.43634717e-09 -6.91451878e-11 -2.33550110e-09] [-6.91451878e-11 1.43634717e-09 2.33550110e-09] [ 6.91451878e-11 -1.43634717e-09 2.33550110e-09] [ 1.43634717e-09 6.91451878e-11 2.33550110e-09] [-1.43634717e-09 -6.91451878e-11 2.33550110e-09] [ 2.55211385e-09 2.55211385e-09 -1.29253962e-28] [-2.55211385e-09 -2.55211385e-09 1.31044689e-28] [-2.55211385e-09 2.55211385e-09 -1.28358598e-28] [ 2.55211385e-09 -2.55211385e-09 1.27463235e-28] [-6.19838070e-09 2.00523764e-09 -4.60875418e-11] [ 6.19838070e-09 -2.00523764e-09 -4.60875418e-11] [-2.00523764e-09 -6.19838070e-09 -4.60875418e-11] [ 2.00523764e-09 6.19838070e-09 -4.60875418e-11] [ 6.19838070e-09 2.00523764e-09 4.60875418e-11] [-6.19838070e-09 -2.00523764e-09 4.60875418e-11] [ 2.00523764e-09 -6.19838070e-09 4.60875418e-11] [-2.00523764e-09 6.19838070e-09 4.60875418e-11]] stress = [1.03987984e-10 1.03987984e-10 6.03121533e-11 1.15311379e-27 7.44495445e-49 4.17988523e-63] energy per atom = -6.6860400829548645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0