element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 10:25:13 -338.993767 2.249358 BFGS: 1 10:25:13 -339.978693 0.844942 BFGS: 2 10:25:14 -340.270497 0.624107 BFGS: 3 10:25:14 -340.435694 0.413641 BFGS: 4 10:25:15 -340.499771 0.222809 BFGS: 5 10:25:16 -340.508100 0.108867 BFGS: 6 10:25:16 -340.508746 0.101593 BFGS: 7 10:25:17 -340.509322 0.097768 BFGS: 8 10:25:17 -340.511922 0.092192 BFGS: 9 10:25:18 -340.517446 0.173230 BFGS: 10 10:25:19 -340.524184 0.223936 BFGS: 11 10:25:19 -340.531556 0.254022 BFGS: 12 10:25:20 -340.539403 0.272147 BFGS: 13 10:25:20 -340.547558 0.282328 BFGS: 14 10:25:21 -340.555885 0.286781 BFGS: 15 10:25:22 -340.564271 0.286910 BFGS: 16 10:25:22 -340.572618 0.283710 BFGS: 17 10:25:23 -340.580843 0.277925 BFGS: 18 10:25:23 -340.588879 0.270134 BFGS: 19 10:25:24 -340.596669 0.260792 BFGS: 20 10:25:24 -340.604170 0.250256 BFGS: 21 10:25:25 -340.611348 0.238806 BFGS: 22 10:25:26 -340.618178 0.226661 BFGS: 23 10:25:26 -340.624640 0.213991 BFGS: 24 10:25:27 -340.630723 0.200929 BFGS: 25 10:25:27 -340.636418 0.187577 BFGS: 26 10:25:28 -340.641720 0.174016 BFGS: 27 10:25:28 -340.646625 0.160309 BFGS: 28 10:25:29 -340.651134 0.146507 BFGS: 29 10:25:30 -340.655248 0.132650 BFGS: 30 10:25:31 -340.658969 0.118773 BFGS: 31 10:25:31 -340.662302 0.104905 BFGS: 32 10:25:32 -340.665251 0.091073 BFGS: 33 10:25:32 -340.667823 0.077303 BFGS: 34 10:25:33 -340.670026 0.071826 BFGS: 35 10:25:33 -340.671870 0.072909 BFGS: 36 10:25:34 -340.673368 0.073854 BFGS: 37 10:25:34 -340.674538 0.074622 BFGS: 38 10:25:35 -340.675404 0.075152 BFGS: 39 10:25:35 -340.676006 0.075330 BFGS: 40 10:25:36 -340.676424 0.074917 BFGS: 41 10:25:36 -340.676806 0.073493 BFGS: 42 10:25:37 -340.677457 0.070031 BFGS: 43 10:25:38 -340.678482 0.064128 BFGS: 44 10:25:38 -340.679982 0.055096 BFGS: 45 10:25:39 -340.682050 0.041393 BFGS: 46 10:25:39 -340.684721 0.026419 BFGS: 47 10:25:40 -340.685960 0.008550 BFGS: 48 10:25:40 -340.686194 0.003842 BFGS: 49 10:25:41 -340.686273 0.002742 BFGS: 50 10:25:41 -340.686276 0.001885 BFGS: 51 10:25:42 -340.686276 0.001046 BFGS: 52 10:25:42 -340.686276 0.000229 BFGS: 53 10:25:43 -340.686276 0.000029 BFGS: 54 10:25:43 -340.686276 0.000008 BFGS: 55 10:25:44 -340.686276 0.000001 BFGS: 56 10:25:44 -340.686276 0.000000 BFGS: 57 10:25:45 -340.686276 0.000000 Minimization converged after 57 steps. Maximum force component: 4.150283920010237e-12 eV/Angstrom Maximum stress component: 4.177249910236789e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.59264579e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.56461034e-01 1.00000000e+00 2.50000000e-01] [1.85661468e-16 2.56461034e-01 2.50000000e-01] [7.43538966e-01 7.43538966e-01 2.50000000e-01] [9.23127701e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.89794367e-01 5.83333333e-01] [4.10205633e-01 7.68722993e-02 5.83333333e-01] [5.89794367e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.23127701e-01 9.16666667e-01] [7.68722993e-02 4.10205633e-01 9.16666667e-01] [7.43538966e-01 1.00000000e+00 7.50000000e-01] [8.48738140e-16 7.43538966e-01 7.50000000e-01] [2.56461034e-01 2.56461034e-01 7.50000000e-01] [4.10205633e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.68722993e-02 8.33333333e-02] [9.23127701e-01 5.89794367e-01 8.33333333e-02] [7.68722993e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.10205633e-01 4.16666667e-01] [5.89794367e-01 9.23127701e-01 4.16666667e-01] [5.71267261e-01 1.00000000e+00 2.50000000e-01] [4.77415204e-16 5.71267261e-01 2.50000000e-01] [4.28732739e-01 4.28732739e-01 2.50000000e-01] [2.37933928e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.04600595e-01 5.83333333e-01] [9.53994052e-02 7.62066072e-01 5.83333333e-01] [9.04600595e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.37933928e-01 9.16666667e-01] [7.62066072e-01 9.53994052e-02 9.16666667e-01] [4.28732739e-01 1.00000000e+00 7.50000000e-01] [7.95692006e-17 4.28732739e-01 7.50000000e-01] [5.71267261e-01 5.71267261e-01 7.50000000e-01] [9.53994052e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.62066072e-01 8.33333333e-02] [2.37933928e-01 9.04600595e-01 8.33333333e-02] [7.62066072e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.53994052e-02 4.16666667e-01] [9.04600595e-01 2.37933928e-01 4.16666667e-01]] cellpar = Cell([[16.743509037668055, -7.314522978187845e-17, 1.2797921596782056e-16], [-8.371754518834024, 14.500304175114877, -2.868434733879181e-16], [-1.776983959631245e-15, 3.2500083932217237e-15, 4.592153348990234]]) forces = [[ 4.58621517e-32 -7.94355769e-32 8.05015611e-31] [-6.42070124e-31 1.27096923e-30 -2.44410822e-47] [-2.53388388e-30 1.44969928e-30 3.01880854e-30] [-7.79656579e-31 1.27096923e-30 2.41504683e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.21931796e-30 1.35040481e-30 2.51567378e-31] [-1.60517531e-30 2.38306731e-31 -2.01253903e-30] [-1.10069164e-30 1.90645385e-30 1.40877732e-30] [-1.83448607e-30 -6.35484615e-31 -4.25521102e-48] [ 7.65324657e-31 -1.27096923e-30 2.53831797e-47] [-6.42070124e-31 -1.58871154e-31 -2.01253903e-30] [-1.46758886e-30 -2.54193846e-30 -1.61003122e-30] [ 4.58621517e-32 -7.94355769e-32 1.57138613e-48] [-6.42070124e-31 1.27096923e-30 -2.44410822e-47] [-2.93517771e-30 2.54193846e-30 3.22006244e-30] [-7.33794428e-31 1.27096923e-30 3.22006244e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.66897214e-30 1.27096923e-30 -4.75772447e-47] [ 2.92324558e-12 -8.95750199e-30 2.07338321e-29] [-1.46162279e-12 2.53160494e-12 -4.84699081e-29] [-1.46162279e-12 -2.53160494e-12 2.69310604e-29] [ 2.92324558e-12 -1.53123481e-29 2.15388477e-29] [-1.46162279e-12 2.53160494e-12 -5.16899705e-29] [-1.46162279e-12 -2.53160494e-12 2.69310604e-29] [ 2.92324558e-12 -8.95750199e-30 2.23438633e-29] [-1.46162279e-12 2.53160494e-12 -4.84699081e-29] [-1.46162279e-12 -2.53160494e-12 2.64279256e-29] [-2.92324558e-12 1.02284712e-29 -2.23438633e-29] [ 1.46162279e-12 -2.53160494e-12 5.08849549e-29] [ 1.46162279e-12 2.53160494e-12 -2.69310604e-29] [-2.92324558e-12 2.03962251e-29 -2.39538946e-29] [ 1.46162279e-12 -2.53160494e-12 5.00799393e-29] [ 1.46162279e-12 2.53160494e-12 -3.25661696e-29] [-2.92324558e-12 1.02284712e-29 -2.23438633e-29] [ 1.46162279e-12 -2.53160494e-12 5.08849549e-29] [ 1.46162279e-12 2.53160494e-12 -2.71323143e-29] [-4.15028392e-12 2.06727538e-29 -3.21252537e-29] [ 2.07514196e-12 -3.59425131e-12 7.63336982e-29] [ 2.07514196e-12 3.59425131e-12 -3.97808586e-29] [-4.15028392e-12 1.55888769e-29 -3.09177303e-29] [ 2.07514196e-12 -3.59425131e-12 7.23086201e-29] [ 2.07514196e-12 3.59425131e-12 -3.81708274e-29] [-4.15028392e-12 2.19437231e-29 -3.17227459e-29] [ 2.07514196e-12 -3.59425131e-12 7.59311904e-29] [ 2.07514196e-12 3.59425131e-12 -3.97808586e-29] [ 4.15028392e-12 -1.81308154e-29 3.41377927e-29] [-2.07514196e-12 3.59425131e-12 -7.06985889e-29] [-2.07514196e-12 -3.59425131e-12 3.86739622e-29] [ 4.15028392e-12 -1.81308154e-29 3.17227459e-29] [-2.07514196e-12 3.59425131e-12 -6.66735108e-29] [-2.07514196e-12 -3.59425131e-12 4.01833664e-29] [ 4.15028392e-12 -1.68598461e-29 3.21755671e-29] [-2.07514196e-12 3.59425131e-12 -7.11010967e-29] [-2.07514196e-12 -3.59425131e-12 3.89758430e-29]] stress = [-3.42606564e-12 -3.42606564e-12 -4.17724991e-12 2.23312635e-27 -1.33795946e-27 -7.20164692e-28] energy per atom = -6.309005112740931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0