element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_ghi_i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.1994777 0.8005223 0.25 ] [0.14328518 0.30822951 0.5881771 ] [0.93929332 0.2899948 0.57255935]] spacegroup = 163 cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]] ========================================= Step Time Energy fmax BFGS: 0 23:33:11 -230.242381 2.4433 BFGS: 1 23:33:11 -231.461758 1.9012 BFGS: 2 23:33:11 -232.515559 0.8528 BFGS: 3 23:33:11 -232.900222 0.7362 BFGS: 4 23:33:11 -232.966263 0.7205 BFGS: 5 23:33:11 -233.106141 0.6360 BFGS: 6 23:33:11 -233.190791 0.5367 BFGS: 7 23:33:11 -233.257005 0.4430 BFGS: 8 23:33:11 -233.325344 0.4541 BFGS: 9 23:33:11 -233.396670 0.4726 BFGS: 10 23:33:11 -233.468542 0.4549 BFGS: 11 23:33:11 -233.538414 0.4157 BFGS: 12 23:33:11 -233.603192 0.3576 BFGS: 13 23:33:11 -233.658841 0.2858 BFGS: 14 23:33:11 -233.701848 0.2125 BFGS: 15 23:33:11 -233.729866 0.2054 BFGS: 16 23:33:11 -233.742623 0.2027 BFGS: 17 23:33:11 -233.747586 0.2038 BFGS: 18 23:33:11 -233.769377 0.2052 BFGS: 19 23:33:11 -233.791711 0.2177 BFGS: 20 23:33:11 -233.814849 0.2370 BFGS: 21 23:33:11 -233.837491 0.2334 BFGS: 22 23:33:11 -233.858427 0.2142 BFGS: 23 23:33:11 -233.876713 0.1914 BFGS: 24 23:33:11 -233.891651 0.2168 BFGS: 25 23:33:11 -233.902794 0.2425 BFGS: 26 23:33:11 -233.910065 0.2675 BFGS: 27 23:33:11 -233.913839 0.2821 BFGS: 28 23:33:11 -233.917982 0.2883 BFGS: 29 23:33:11 -233.926600 0.2874 BFGS: 30 23:33:11 -233.935279 0.2744 BFGS: 31 23:33:11 -233.943841 0.2543 BFGS: 32 23:33:11 -233.951591 0.2330 BFGS: 33 23:33:11 -233.958703 0.2149 BFGS: 34 23:33:11 -233.965805 0.2003 BFGS: 35 23:33:11 -233.973212 0.1883 BFGS: 36 23:33:11 -233.980975 0.1779 BFGS: 37 23:33:11 -233.989053 0.1716 BFGS: 38 23:33:11 -233.997381 0.1745 BFGS: 39 23:33:11 -234.005891 0.1758 BFGS: 40 23:33:11 -234.014515 0.1759 BFGS: 41 23:33:11 -234.023191 0.1748 BFGS: 42 23:33:11 -234.031860 0.1727 BFGS: 43 23:33:11 -234.040464 0.1697 BFGS: 44 23:33:11 -234.048953 0.1660 BFGS: 45 23:33:11 -234.057279 0.1615 BFGS: 46 23:33:11 -234.065400 0.1565 BFGS: 47 23:33:11 -234.073277 0.1520 BFGS: 48 23:33:11 -234.080877 0.1468 BFGS: 49 23:33:11 -234.088172 0.1410 BFGS: 50 23:33:11 -234.095137 0.1348 BFGS: 51 23:33:11 -234.101751 0.1281 BFGS: 52 23:33:11 -234.107998 0.1211 BFGS: 53 23:33:11 -234.113863 0.1137 BFGS: 54 23:33:11 -234.119335 0.1061 BFGS: 55 23:33:11 -234.124404 0.0983 BFGS: 56 23:33:11 -234.129063 0.0903 BFGS: 57 23:33:11 -234.133306 0.0821 BFGS: 58 23:33:11 -234.137130 0.0738 BFGS: 59 23:33:11 -234.140530 0.0654 BFGS: 60 23:33:11 -234.143505 0.0569 BFGS: 61 23:33:11 -234.146054 0.0483 BFGS: 62 23:33:11 -234.148175 0.0396 BFGS: 63 23:33:11 -234.149868 0.0309 BFGS: 64 23:33:11 -234.151134 0.0221 BFGS: 65 23:33:11 -234.151974 0.0133 BFGS: 66 23:33:11 -234.152388 0.0044 BFGS: 67 23:33:11 -234.152436 0.0003 BFGS: 68 23:33:11 -234.152436 0.0002 BFGS: 69 23:33:12 -234.152436 0.0001 BFGS: 70 23:33:12 -234.152436 0.0000 BFGS: 71 23:33:12 -234.152436 0.0000 BFGS: 72 23:33:12 -234.152436 0.0000 BFGS: 73 23:33:12 -234.152436 0.0000 BFGS: 74 23:33:12 -234.152436 0.0000 BFGS: 75 23:33:12 -234.152436 0.0000 BFGS: 76 23:33:12 -234.152436 0.0000 Minimization converged after 76 steps. Maximum force component: 1.7238357309888139e-09 eV/Angstrom Maximum stress component: 7.518124253279453e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 4.11027344e-34 4.72662181e-53] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.10978239e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.07932553e-01 7.92067447e-01 2.50000000e-01] [2.07932553e-01 4.15865106e-01 2.50000000e-01] [5.84134894e-01 7.92067447e-01 2.50000000e-01] [7.92067447e-01 2.07932553e-01 7.50000000e-01] [7.92067447e-01 5.84134894e-01 7.50000000e-01] [4.15865106e-01 2.07932553e-01 7.50000000e-01] [1.33504295e-01 3.13061486e-01 5.76621090e-01] [6.86938514e-01 8.20442809e-01 5.76621090e-01] [1.79557191e-01 8.66495705e-01 5.76621090e-01] [6.86938514e-01 8.66495705e-01 9.23378910e-01] [1.79557191e-01 3.13061486e-01 9.23378910e-01] [1.33504295e-01 8.20442809e-01 9.23378910e-01] [8.66495705e-01 6.86938514e-01 4.23378910e-01] [3.13061486e-01 1.79557191e-01 4.23378910e-01] [8.20442809e-01 1.33504295e-01 4.23378910e-01] [3.13061486e-01 1.33504295e-01 7.66210896e-02] [8.20442809e-01 6.86938514e-01 7.66210896e-02] [8.66495705e-01 1.79557191e-01 7.66210896e-02] [9.36727684e-01 2.95147949e-01 5.72885796e-01] [7.04852051e-01 6.41579735e-01 5.72885796e-01] [3.58420265e-01 6.32723159e-02 5.72885796e-01] [7.04852051e-01 6.32723159e-02 9.27114204e-01] [3.58420265e-01 2.95147949e-01 9.27114204e-01] [9.36727684e-01 6.41579735e-01 9.27114204e-01] [6.32723159e-02 7.04852051e-01 4.27114204e-01] [2.95147949e-01 3.58420265e-01 4.27114204e-01] [6.41579735e-01 9.36727684e-01 4.27114204e-01] [2.95147949e-01 9.36727684e-01 7.28857958e-02] [6.41579735e-01 7.04852051e-01 7.28857958e-02] [6.32723159e-02 3.58420265e-01 7.28857958e-02]] cellpar = Cell([[8.656834643083522, -1.7820017720138648e-17, -4.229663453221198e-36], [-4.328417321541761, 7.497038717271525, -1.6770116145275425e-36], [-1.3916839801265834e-36, 7.362886153441958e-37, 7.068379962473902]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.58958494e-10 -5.53654944e-10 1.85865621e-30] [ 3.74686267e-26 1.10730989e-09 -5.60053881e-46] [-9.58958494e-10 -5.53654944e-10 -1.85865621e-30] [-9.58958494e-10 5.53654944e-10 9.29328103e-31] [-2.89792380e-26 -1.10730989e-09 -9.29328103e-31] [ 9.58958494e-10 5.53654944e-10 -1.16166013e-30] [ 8.29060255e-10 2.41653214e-10 1.72383573e-09] [-6.23807950e-10 5.97160635e-10 1.72383573e-09] [-2.05252306e-10 -8.38813849e-10 1.72383573e-09] [ 2.05252306e-10 -8.38813849e-10 -1.72383573e-09] [-8.29060255e-10 2.41653214e-10 -1.72383573e-09] [ 6.23807950e-10 5.97160635e-10 -1.72383573e-09] [-8.29060255e-10 -2.41653214e-10 -1.72383573e-09] [ 6.23807950e-10 -5.97160635e-10 -1.72383573e-09] [ 2.05252306e-10 8.38813849e-10 -1.72383573e-09] [-2.05252306e-10 8.38813849e-10 1.72383573e-09] [ 8.29060255e-10 -2.41653214e-10 1.72383573e-09] [-6.23807950e-10 -5.97160635e-10 1.72383573e-09] [-1.99396027e-10 -9.22140722e-11 5.92473463e-10] [ 1.79557742e-10 -1.26574988e-10 5.92473463e-10] [ 1.98382842e-11 2.18789061e-10 5.92473463e-10] [-1.98382842e-11 2.18789061e-10 -5.92473463e-10] [ 1.99396027e-10 -9.22140722e-11 -5.92473463e-10] [-1.79557742e-10 -1.26574988e-10 -5.92473463e-10] [ 1.99396027e-10 9.22140722e-11 -5.92473463e-10] [-1.79557742e-10 1.26574988e-10 -5.92473463e-10] [-1.98382842e-11 -2.18789061e-10 -5.92473463e-10] [ 1.98382842e-11 -2.18789061e-10 5.92473463e-10] [-1.99396027e-10 9.22140722e-11 5.92473463e-10] [ 1.79557742e-10 1.26574988e-10 5.92473463e-10]] stress = [-7.51812425e-11 -7.51812425e-11 -6.77016947e-11 9.92429200e-33 -1.71893780e-32 -8.17714658e-28] energy per atom = -6.5042343311247395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0