element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 14:50:47 -319.447552 1.489053 BFGS: 1 14:50:48 -319.728645 0.900251 BFGS: 2 14:50:48 -319.949160 0.562598 BFGS: 3 14:50:48 -320.029264 0.473462 BFGS: 4 14:50:48 -320.078200 0.393723 BFGS: 5 14:50:48 -320.127570 0.350277 BFGS: 6 14:50:48 -320.196731 0.367210 BFGS: 7 14:50:48 -320.242670 0.267484 BFGS: 8 14:50:48 -320.269859 0.233698 BFGS: 9 14:50:48 -320.292187 0.191738 BFGS: 10 14:50:48 -320.315355 0.203882 BFGS: 11 14:50:48 -320.333968 0.201136 BFGS: 12 14:50:48 -320.346657 0.221116 BFGS: 13 14:50:48 -320.358750 0.235827 BFGS: 14 14:50:48 -320.378576 0.279255 BFGS: 15 14:50:48 -320.399744 0.347452 BFGS: 16 14:50:48 -320.421523 0.326103 BFGS: 17 14:50:48 -320.442299 0.272025 BFGS: 18 14:50:48 -320.460686 0.163852 BFGS: 19 14:50:48 -320.475946 0.152423 BFGS: 20 14:50:48 -320.487887 0.145865 BFGS: 21 14:50:48 -320.498722 0.141250 BFGS: 22 14:50:48 -320.507975 0.118759 BFGS: 23 14:50:48 -320.512655 0.101605 BFGS: 24 14:50:48 -320.515729 0.095107 BFGS: 25 14:50:48 -320.518952 0.089822 BFGS: 26 14:50:48 -320.522315 0.082640 BFGS: 27 14:50:48 -320.524698 0.076677 BFGS: 28 14:50:48 -320.526173 0.072760 BFGS: 29 14:50:48 -320.527574 0.070143 BFGS: 30 14:50:49 -320.529363 0.070042 BFGS: 31 14:50:49 -320.531108 0.064479 BFGS: 32 14:50:49 -320.532228 0.063580 BFGS: 33 14:50:49 -320.532985 0.063748 BFGS: 34 14:50:49 -320.534104 0.063793 BFGS: 35 14:50:49 -320.536467 0.094191 BFGS: 36 14:50:49 -320.540267 0.126516 BFGS: 37 14:50:49 -320.544296 0.132250 BFGS: 38 14:50:49 -320.548353 0.115331 BFGS: 39 14:50:49 -320.551910 0.079619 BFGS: 40 14:50:49 -320.554288 0.062044 BFGS: 41 14:50:49 -320.555086 0.060951 BFGS: 42 14:50:49 -320.556373 0.058993 BFGS: 43 14:50:49 -320.558429 0.078728 BFGS: 44 14:50:49 -320.561383 0.089532 BFGS: 45 14:50:49 -320.564230 0.063184 BFGS: 46 14:50:49 -320.565950 0.066007 BFGS: 47 14:50:49 -320.566970 0.068057 BFGS: 48 14:50:49 -320.568230 0.068084 BFGS: 49 14:50:49 -320.570529 0.068210 BFGS: 50 14:50:49 -320.573624 0.074298 BFGS: 51 14:50:49 -320.576803 0.057539 BFGS: 52 14:50:49 -320.578842 0.044513 BFGS: 53 14:50:49 -320.579771 0.039510 BFGS: 54 14:50:49 -320.580822 0.042424 BFGS: 55 14:50:49 -320.581918 0.039484 BFGS: 56 14:50:49 -320.582800 0.025154 BFGS: 57 14:50:49 -320.583100 0.023092 BFGS: 58 14:50:49 -320.583158 0.022840 BFGS: 59 14:50:49 -320.583186 0.022560 BFGS: 60 14:50:49 -320.583255 0.021813 BFGS: 61 14:50:49 -320.583410 0.020341 BFGS: 62 14:50:49 -320.583786 0.033915 BFGS: 63 14:50:49 -320.584585 0.051276 BFGS: 64 14:50:49 -320.585553 0.057536 BFGS: 65 14:50:49 -320.586570 0.053001 BFGS: 66 14:50:49 -320.587505 0.038261 BFGS: 67 14:50:50 -320.588073 0.010451 BFGS: 68 14:50:50 -320.588108 0.004716 BFGS: 69 14:50:50 -320.588115 0.004197 BFGS: 70 14:50:50 -320.588116 0.004216 BFGS: 71 14:50:50 -320.588118 0.004306 BFGS: 72 14:50:50 -320.588122 0.004394 BFGS: 73 14:50:50 -320.588133 0.004453 BFGS: 74 14:50:50 -320.588159 0.004340 BFGS: 75 14:50:50 -320.588211 0.004590 BFGS: 76 14:50:50 -320.588285 0.004877 BFGS: 77 14:50:50 -320.588344 0.003052 BFGS: 78 14:50:50 -320.588361 0.000827 BFGS: 79 14:50:50 -320.588363 0.000065 BFGS: 80 14:50:50 -320.588363 0.000009 BFGS: 81 14:50:50 -320.588363 0.000003 BFGS: 82 14:50:50 -320.588363 0.000001 BFGS: 83 14:50:50 -320.588363 0.000000 BFGS: 84 14:50:50 -320.588363 0.000000 BFGS: 85 14:50:50 -320.588363 0.000000 BFGS: 86 14:50:50 -320.588363 0.000000 Minimization converged after 86 steps. Maximum force component: 4.378774040407487e-09 eV/Angstrom Maximum stress component: 4.2118796789090724e-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 = [[4.62223169e-33 0.00000000e+00 1.20867151e-32] [0.00000000e+00 6.49947045e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.80821062e-01 2.50000000e-01] [5.00000000e-01 8.80821062e-01 2.50000000e-01] [4.19241476e-16 6.19178938e-01 7.50000000e-01] [5.00000000e-01 1.19178938e-01 7.50000000e-01] [2.89712040e-01 1.08832451e-01 9.62419747e-01] [7.10287960e-01 1.08832451e-01 5.37580253e-01] [7.89712040e-01 6.08832451e-01 9.62419747e-01] [2.10287960e-01 6.08832451e-01 5.37580253e-01] [7.10287960e-01 8.91167549e-01 3.75802529e-02] [2.89712040e-01 8.91167549e-01 4.62419747e-01] [2.10287960e-01 3.91167549e-01 3.75802529e-02] [7.89712040e-01 3.91167549e-01 4.62419747e-01] [2.98290207e-01 1.04888313e-01 3.31862874e-01] [7.01709793e-01 1.04888313e-01 1.68137126e-01] [7.98290207e-01 6.04888313e-01 3.31862874e-01] [2.01709793e-01 6.04888313e-01 1.68137126e-01] [7.01709793e-01 8.95111687e-01 6.68137126e-01] [2.98290207e-01 8.95111687e-01 8.31862874e-01] [2.01709793e-01 3.95111687e-01 6.68137126e-01] [7.98290207e-01 3.95111687e-01 8.31862874e-01] [9.95321344e-01 2.14998510e-01 4.82497170e-01] [4.67865557e-03 2.14998510e-01 1.75028304e-02] [4.95321344e-01 7.14998510e-01 4.82497170e-01] [5.04678656e-01 7.14998510e-01 1.75028304e-02] [4.67865557e-03 7.85001490e-01 5.17502830e-01] [9.95321344e-01 7.85001490e-01 9.82497170e-01] [5.04678656e-01 2.85001490e-01 5.17502830e-01] [4.95321344e-01 2.85001490e-01 9.82497170e-01] [1.46973583e-01 1.06960475e-01 7.72761179e-02] [8.53026417e-01 1.06960475e-01 4.22723882e-01] [6.46973583e-01 6.06960475e-01 7.72761179e-02] [3.53026417e-01 6.06960475e-01 4.22723882e-01] [8.53026417e-01 8.93039525e-01 9.22723882e-01] [1.46973583e-01 8.93039525e-01 5.77276118e-01] [3.53026417e-01 3.93039525e-01 9.22723882e-01] [6.46973583e-01 3.93039525e-01 5.77276118e-01] [5.01913527e-01 1.54492022e-01 5.34528067e-01] [4.98086473e-01 1.54492022e-01 9.65471933e-01] [1.91352689e-03 6.54492022e-01 5.34528067e-01] [9.98086473e-01 6.54492022e-01 9.65471933e-01] [4.98086473e-01 8.45507978e-01 4.65471933e-01] [5.01913527e-01 8.45507978e-01 3.45280670e-02] [9.98086473e-01 3.45507978e-01 4.65471933e-01] [1.91352689e-03 3.45507978e-01 3.45280670e-02]] cellpar = Cell([[7.413681920964423, 4.390532623542036e-19, 0.12291577770283144], [8.099697786141276e-19, 12.504748537628364, -4.367914478389015e-18], [-3.6394376870771534, -2.4024121169741627e-18, 6.312241962112167]]) forces = [[-2.92418192e-30 -1.73175977e-49 -4.84817258e-32] [-1.64152909e-30 -1.23306341e-30 2.86976694e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.92418192e-30 -2.46612681e-30 -4.84817258e-32] [-6.98407884e-29 -1.07823961e-09 3.76629597e-28] [-6.99321691e-29 -1.07823961e-09 3.76628082e-28] [ 6.97510694e-29 1.07823961e-09 -3.76473988e-28] [ 7.01996647e-29 1.07823961e-09 -3.77252032e-28] [ 4.37877404e-09 7.81825351e-11 -1.43374134e-09] [-4.37877404e-09 7.81825351e-11 1.43374134e-09] [ 4.37877404e-09 7.81825351e-11 -1.43374134e-09] [-4.37877404e-09 7.81825351e-11 1.43374134e-09] [-4.37877404e-09 -7.81825351e-11 1.43374134e-09] [ 4.37877404e-09 -7.81825351e-11 -1.43374134e-09] [-4.37877404e-09 -7.81825351e-11 1.43374134e-09] [ 4.37877404e-09 -7.81825351e-11 -1.43374134e-09] [-2.28747531e-10 -6.15979263e-10 -5.47119286e-10] [ 2.28747531e-10 -6.15979263e-10 5.47119286e-10] [-2.28747531e-10 -6.15979263e-10 -5.47119286e-10] [ 2.28747531e-10 -6.15979263e-10 5.47119286e-10] [ 2.28747531e-10 6.15979263e-10 5.47119286e-10] [-2.28747531e-10 6.15979263e-10 -5.47119286e-10] [ 2.28747531e-10 6.15979263e-10 5.47119286e-10] [-2.28747531e-10 6.15979263e-10 -5.47119286e-10] [-7.67244449e-10 -1.73560460e-09 -1.05737113e-09] [ 7.67244449e-10 -1.73560460e-09 1.05737113e-09] [-7.67244449e-10 -1.73560460e-09 -1.05737113e-09] [ 7.67244449e-10 -1.73560460e-09 1.05737113e-09] [ 7.67244449e-10 1.73560460e-09 1.05737113e-09] [-7.67244449e-10 1.73560460e-09 -1.05737113e-09] [ 7.67244449e-10 1.73560460e-09 1.05737113e-09] [-7.67244449e-10 1.73560460e-09 -1.05737113e-09] [-3.74905362e-09 1.45459006e-09 1.02173689e-09] [ 3.74905362e-09 1.45459006e-09 -1.02173689e-09] [-3.74905362e-09 1.45459006e-09 1.02173689e-09] [ 3.74905362e-09 1.45459006e-09 -1.02173689e-09] [ 3.74905362e-09 -1.45459006e-09 -1.02173689e-09] [-3.74905362e-09 -1.45459006e-09 1.02173689e-09] [ 3.74905362e-09 -1.45459006e-09 -1.02173689e-09] [-3.74905362e-09 -1.45459006e-09 1.02173689e-09] [-4.94125574e-12 -5.29106052e-10 2.21691216e-09] [ 4.94125574e-12 -5.29106052e-10 -2.21691216e-09] [-4.94125574e-12 -5.29106052e-10 2.21691216e-09] [ 4.94125574e-12 -5.29106052e-10 -2.21691216e-09] [ 4.94125574e-12 5.29106052e-10 -2.21691216e-09] [-4.94125574e-12 5.29106052e-10 2.21691216e-09] [ 4.94125574e-12 5.29106052e-10 -2.21691216e-09] [-4.94125574e-12 5.29106052e-10 2.21691216e-09]] stress = [-4.21187968e-11 3.45508291e-13 1.74457503e-11 -1.77224192e-27 5.42919473e-12 -5.48640416e-28] energy per atom = -6.678924232187968 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0