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 09:34:48 -319.447552 1.489053 BFGS: 1 09:34:48 -319.728645 0.900251 BFGS: 2 09:34:48 -319.949160 0.562598 BFGS: 3 09:34:49 -320.029264 0.473462 BFGS: 4 09:34:49 -320.078200 0.393723 BFGS: 5 09:34:49 -320.127570 0.350277 BFGS: 6 09:34:49 -320.196731 0.367210 BFGS: 7 09:34:49 -320.242670 0.267484 BFGS: 8 09:34:49 -320.269859 0.233698 BFGS: 9 09:34:49 -320.292187 0.191738 BFGS: 10 09:34:50 -320.315355 0.203882 BFGS: 11 09:34:50 -320.333968 0.201136 BFGS: 12 09:34:50 -320.346657 0.221116 BFGS: 13 09:34:50 -320.358750 0.235827 BFGS: 14 09:34:50 -320.378576 0.279255 BFGS: 15 09:34:50 -320.399744 0.347452 BFGS: 16 09:34:51 -320.421523 0.326103 BFGS: 17 09:34:51 -320.442299 0.272025 BFGS: 18 09:34:51 -320.460686 0.163852 BFGS: 19 09:34:52 -320.475946 0.152423 BFGS: 20 09:34:52 -320.487887 0.145865 BFGS: 21 09:34:52 -320.498722 0.141250 BFGS: 22 09:34:52 -320.507975 0.118759 BFGS: 23 09:34:52 -320.512655 0.101605 BFGS: 24 09:34:53 -320.515729 0.095107 BFGS: 25 09:34:53 -320.518952 0.089822 BFGS: 26 09:34:53 -320.522315 0.082640 BFGS: 27 09:34:53 -320.524698 0.076677 BFGS: 28 09:34:53 -320.526173 0.072760 BFGS: 29 09:34:53 -320.527574 0.070143 BFGS: 30 09:34:53 -320.529363 0.070042 BFGS: 31 09:34:53 -320.531108 0.064479 BFGS: 32 09:34:54 -320.532228 0.063580 BFGS: 33 09:34:54 -320.532985 0.063748 BFGS: 34 09:34:54 -320.534104 0.063793 BFGS: 35 09:34:54 -320.536467 0.094191 BFGS: 36 09:34:54 -320.540267 0.126516 BFGS: 37 09:34:54 -320.544296 0.132250 BFGS: 38 09:34:54 -320.548353 0.115331 BFGS: 39 09:34:54 -320.551910 0.079619 BFGS: 40 09:34:54 -320.554288 0.062044 BFGS: 41 09:34:54 -320.555086 0.060951 BFGS: 42 09:34:55 -320.556373 0.058993 BFGS: 43 09:34:55 -320.558429 0.078728 BFGS: 44 09:34:55 -320.561383 0.089532 BFGS: 45 09:34:55 -320.564230 0.063184 BFGS: 46 09:34:55 -320.565950 0.066007 BFGS: 47 09:34:55 -320.566970 0.068057 BFGS: 48 09:34:55 -320.568230 0.068084 BFGS: 49 09:34:56 -320.570529 0.068210 BFGS: 50 09:34:56 -320.573624 0.074298 BFGS: 51 09:34:56 -320.576803 0.057539 BFGS: 52 09:34:56 -320.578842 0.044513 BFGS: 53 09:34:56 -320.579771 0.039510 BFGS: 54 09:34:56 -320.580822 0.042424 BFGS: 55 09:34:57 -320.581918 0.039484 BFGS: 56 09:34:57 -320.582800 0.025154 BFGS: 57 09:34:57 -320.583100 0.023092 BFGS: 58 09:34:57 -320.583158 0.022840 BFGS: 59 09:34:57 -320.583186 0.022560 BFGS: 60 09:34:57 -320.583255 0.021813 BFGS: 61 09:34:57 -320.583410 0.020341 BFGS: 62 09:34:57 -320.583786 0.033915 BFGS: 63 09:34:58 -320.584585 0.051276 BFGS: 64 09:34:58 -320.585553 0.057536 BFGS: 65 09:34:58 -320.586570 0.053001 BFGS: 66 09:34:59 -320.587505 0.038261 BFGS: 67 09:34:59 -320.588073 0.010451 BFGS: 68 09:34:59 -320.588108 0.004716 BFGS: 69 09:34:59 -320.588115 0.004197 BFGS: 70 09:34:59 -320.588116 0.004216 BFGS: 71 09:34:59 -320.588118 0.004306 BFGS: 72 09:34:59 -320.588122 0.004394 BFGS: 73 09:34:59 -320.588133 0.004453 BFGS: 74 09:34:59 -320.588159 0.004340 BFGS: 75 09:35:00 -320.588211 0.004590 BFGS: 76 09:35:00 -320.588285 0.004877 BFGS: 77 09:35:00 -320.588344 0.003052 BFGS: 78 09:35:00 -320.588361 0.000827 BFGS: 79 09:35:00 -320.588363 0.000065 BFGS: 80 09:35:00 -320.588363 0.000009 BFGS: 81 09:35:00 -320.588363 0.000003 BFGS: 82 09:35:00 -320.588363 0.000001 BFGS: 83 09:35:00 -320.588363 0.000000 BFGS: 84 09:35:00 -320.588363 0.000000 BFGS: 85 09:35:00 -320.588363 0.000000 BFGS: 86 09:35:00 -320.588363 0.000000 Minimization converged after 86 steps. Maximum force component: 4.3787781204770995e-09 eV/Angstrom Maximum stress component: 4.211752265376507e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.36494314e-20 3.80821062e-01 2.50000000e-01] [5.00000000e-01 8.80821062e-01 2.50000000e-01] [4.79232620e-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([[7.413681920964443, -9.776415802857086e-20, 0.12291577770169668], [-2.6572202217993754e-19, 12.504748537628373, 5.79286184999032e-18], [-3.639437687076188, 2.974685485168508e-18, 6.312241962112726]]) forces = [[ 7.17752527e-31 -5.86653271e-49 -1.24487023e-30] [-7.17752527e-31 5.86653271e-49 1.24487023e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.32781180e-29 -1.07825554e-09 -4.99499017e-28] [ 2.32781180e-29 -1.07825554e-09 -4.99499017e-28] [-2.32747948e-29 1.07825554e-09 4.99813265e-28] [-2.37233901e-29 1.07825554e-09 5.00591309e-28] [ 4.37877812e-09 7.82052209e-11 -1.43373156e-09] [-4.37877812e-09 7.82052209e-11 1.43373156e-09] [ 4.37877812e-09 7.82052209e-11 -1.43373156e-09] [-4.37877812e-09 7.82052209e-11 1.43373156e-09] [-4.37877812e-09 -7.82052209e-11 1.43373156e-09] [ 4.37877812e-09 -7.82052209e-11 -1.43373156e-09] [-4.37877812e-09 -7.82052209e-11 1.43373156e-09] [ 4.37877812e-09 -7.82052209e-11 -1.43373156e-09] [-2.28719203e-10 -6.15950803e-10 -5.47096108e-10] [ 2.28719203e-10 -6.15950803e-10 5.47096108e-10] [-2.28719203e-10 -6.15950803e-10 -5.47096108e-10] [ 2.28719203e-10 -6.15950803e-10 5.47096108e-10] [ 2.28719203e-10 6.15950803e-10 5.47096108e-10] [-2.28719203e-10 6.15950803e-10 -5.47096108e-10] [ 2.28719203e-10 6.15950803e-10 5.47096108e-10] [-2.28719203e-10 6.15950803e-10 -5.47096108e-10] [-7.67250100e-10 -1.73560895e-09 -1.05736381e-09] [ 7.67250100e-10 -1.73560895e-09 1.05736381e-09] [-7.67250100e-10 -1.73560895e-09 -1.05736381e-09] [ 7.67250100e-10 -1.73560895e-09 1.05736381e-09] [ 7.67250100e-10 1.73560895e-09 1.05736381e-09] [-7.67250100e-10 1.73560895e-09 -1.05736381e-09] [ 7.67250100e-10 1.73560895e-09 1.05736381e-09] [-7.67250100e-10 1.73560895e-09 -1.05736381e-09] [-3.74906358e-09 1.45453895e-09 1.02174486e-09] [ 3.74906358e-09 1.45453895e-09 -1.02174486e-09] [-3.74906358e-09 1.45453895e-09 1.02174486e-09] [ 3.74906358e-09 1.45453895e-09 -1.02174486e-09] [ 3.74906358e-09 -1.45453895e-09 -1.02174486e-09] [-3.74906358e-09 -1.45453895e-09 1.02174486e-09] [ 3.74906358e-09 -1.45453895e-09 -1.02174486e-09] [-3.74906358e-09 -1.45453895e-09 1.02174486e-09] [-4.96079566e-12 -5.29154871e-10 2.21688978e-09] [ 4.96079566e-12 -5.29154871e-10 -2.21688978e-09] [-4.96079566e-12 -5.29154871e-10 2.21688978e-09] [ 4.96079566e-12 -5.29154871e-10 -2.21688978e-09] [ 4.96079566e-12 5.29154871e-10 -2.21688978e-09] [-4.96079566e-12 5.29154871e-10 2.21688978e-09] [ 4.96079566e-12 5.29154871e-10 -2.21688978e-09] [-4.96079566e-12 5.29154871e-10 2.21688978e-09]] stress = [-4.21175227e-11 3.46794829e-13 1.74472056e-11 1.77228845e-27 5.42943490e-12 5.50574552e-28] energy per atom = -6.6789242321879705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0