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 13:53:12 -319.447552 1.4891 BFGS: 1 13:53:13 -319.728645 0.9003 BFGS: 2 13:53:13 -319.949160 0.5626 BFGS: 3 13:53:13 -320.029264 0.4735 BFGS: 4 13:53:13 -320.078200 0.3937 BFGS: 5 13:53:13 -320.127570 0.3503 BFGS: 6 13:53:13 -320.196731 0.3672 BFGS: 7 13:53:13 -320.242670 0.2675 BFGS: 8 13:53:13 -320.269859 0.2337 BFGS: 9 13:53:13 -320.292187 0.1917 BFGS: 10 13:53:13 -320.315355 0.2039 BFGS: 11 13:53:13 -320.333968 0.2011 BFGS: 12 13:53:13 -320.346657 0.2211 BFGS: 13 13:53:13 -320.358750 0.2358 BFGS: 14 13:53:13 -320.378576 0.2793 BFGS: 15 13:53:13 -320.399744 0.3475 BFGS: 16 13:53:14 -320.421523 0.3261 BFGS: 17 13:53:14 -320.442299 0.2720 BFGS: 18 13:53:14 -320.460686 0.1639 BFGS: 19 13:53:14 -320.475946 0.1524 BFGS: 20 13:53:14 -320.487887 0.1459 BFGS: 21 13:53:14 -320.498722 0.1413 BFGS: 22 13:53:14 -320.507975 0.1188 BFGS: 23 13:53:14 -320.512655 0.1016 BFGS: 24 13:53:14 -320.515729 0.0951 BFGS: 25 13:53:14 -320.518952 0.0898 BFGS: 26 13:53:14 -320.522315 0.0826 BFGS: 27 13:53:14 -320.524698 0.0767 BFGS: 28 13:53:15 -320.526173 0.0728 BFGS: 29 13:53:15 -320.527574 0.0701 BFGS: 30 13:53:15 -320.529363 0.0700 BFGS: 31 13:53:15 -320.531108 0.0645 BFGS: 32 13:53:15 -320.532228 0.0636 BFGS: 33 13:53:15 -320.532985 0.0637 BFGS: 34 13:53:15 -320.534104 0.0638 BFGS: 35 13:53:15 -320.536467 0.0942 BFGS: 36 13:53:15 -320.540267 0.1265 BFGS: 37 13:53:15 -320.544296 0.1323 BFGS: 38 13:53:15 -320.548353 0.1153 BFGS: 39 13:53:15 -320.551910 0.0796 BFGS: 40 13:53:15 -320.554288 0.0620 BFGS: 41 13:53:16 -320.555086 0.0610 BFGS: 42 13:53:16 -320.556373 0.0590 BFGS: 43 13:53:16 -320.558429 0.0787 BFGS: 44 13:53:16 -320.561383 0.0895 BFGS: 45 13:53:16 -320.564230 0.0632 BFGS: 46 13:53:16 -320.565950 0.0660 BFGS: 47 13:53:16 -320.566970 0.0681 BFGS: 48 13:53:16 -320.568230 0.0681 BFGS: 49 13:53:16 -320.570529 0.0682 BFGS: 50 13:53:17 -320.573624 0.0743 BFGS: 51 13:53:17 -320.576803 0.0575 BFGS: 52 13:53:17 -320.578842 0.0445 BFGS: 53 13:53:17 -320.579771 0.0395 BFGS: 54 13:53:17 -320.580822 0.0424 BFGS: 55 13:53:17 -320.581918 0.0395 BFGS: 56 13:53:17 -320.582800 0.0252 BFGS: 57 13:53:17 -320.583100 0.0231 BFGS: 58 13:53:17 -320.583158 0.0228 BFGS: 59 13:53:17 -320.583186 0.0226 BFGS: 60 13:53:17 -320.583255 0.0218 BFGS: 61 13:53:17 -320.583410 0.0203 BFGS: 62 13:53:17 -320.583786 0.0339 BFGS: 63 13:53:17 -320.584585 0.0513 BFGS: 64 13:53:18 -320.585553 0.0575 BFGS: 65 13:53:18 -320.586570 0.0530 BFGS: 66 13:53:18 -320.587505 0.0383 BFGS: 67 13:53:18 -320.588073 0.0105 BFGS: 68 13:53:18 -320.588108 0.0047 BFGS: 69 13:53:18 -320.588115 0.0042 BFGS: 70 13:53:18 -320.588116 0.0042 BFGS: 71 13:53:18 -320.588118 0.0043 BFGS: 72 13:53:18 -320.588122 0.0044 BFGS: 73 13:53:18 -320.588133 0.0045 BFGS: 74 13:53:18 -320.588159 0.0043 BFGS: 75 13:53:18 -320.588211 0.0046 BFGS: 76 13:53:18 -320.588285 0.0049 BFGS: 77 13:53:19 -320.588344 0.0031 BFGS: 78 13:53:19 -320.588361 0.0008 BFGS: 79 13:53:19 -320.588363 0.0001 BFGS: 80 13:53:19 -320.588363 0.0000 BFGS: 81 13:53:19 -320.588363 0.0000 BFGS: 82 13:53:19 -320.588363 0.0000 BFGS: 83 13:53:19 -320.588363 0.0000 BFGS: 84 13:53:19 -320.588363 0.0000 BFGS: 85 13:53:19 -320.588363 0.0000 BFGS: 86 13:53:19 -320.588363 0.0000 Minimization converged after 86 steps. Maximum force component: 4.378724228690234e-09 eV/Angstrom Maximum stress component: 4.211722272456457e-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 = [[2.79816857e-33 1.91313730e-32 1.02664631e-32] [1.00000000e+00 1.33377759e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 3.80821062e-01 2.50000000e-01] [5.00000000e-01 8.80821062e-01 2.50000000e-01] [1.19851040e-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([[7.4136819209644305, -2.97234158754228e-19, 0.1229157777026255], [-5.799081433834514e-19, 12.50474853762837, -4.315967079732033e-18], [-3.639437687076982, -1.9938560571457077e-18, 6.312241962112268]]) forces = [[-2.28733431e-49 4.93225363e-30 -1.70234885e-48] [-2.28733431e-49 4.93225363e-30 -1.70234885e-48] [-3.58876264e-31 -6.16531703e-31 6.22435114e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.01872444e-29 -1.07826299e-09 3.72161457e-28] [ 4.97303410e-29 -1.07826299e-09 3.72153882e-28] [-4.83828934e-29 1.07826299e-09 -3.74330890e-28] [-4.87002333e-29 1.07826299e-09 -3.74100507e-28] [ 4.37872423e-09 7.81830104e-11 -1.43371323e-09] [-4.37872423e-09 7.81830104e-11 1.43371323e-09] [ 4.37872423e-09 7.81830104e-11 -1.43371323e-09] [-4.37872423e-09 7.81830104e-11 1.43371323e-09] [-4.37872423e-09 -7.81830104e-11 1.43371323e-09] [ 4.37872423e-09 -7.81830104e-11 -1.43371323e-09] [-4.37872423e-09 -7.81830104e-11 1.43371323e-09] [ 4.37872423e-09 -7.81830104e-11 -1.43371323e-09] [-2.28744027e-10 -6.15978372e-10 -5.47106525e-10] [ 2.28744027e-10 -6.15978372e-10 5.47106525e-10] [-2.28744027e-10 -6.15978372e-10 -5.47106525e-10] [ 2.28744027e-10 -6.15978372e-10 5.47106525e-10] [ 2.28744027e-10 6.15978372e-10 5.47106525e-10] [-2.28744027e-10 6.15978372e-10 -5.47106525e-10] [ 2.28744027e-10 6.15978372e-10 5.47106525e-10] [-2.28744027e-10 6.15978372e-10 -5.47106525e-10] [-7.67256422e-10 -1.73565474e-09 -1.05737638e-09] [ 7.67256422e-10 -1.73565474e-09 1.05737638e-09] [-7.67256422e-10 -1.73565474e-09 -1.05737638e-09] [ 7.67256422e-10 -1.73565474e-09 1.05737638e-09] [ 7.67256422e-10 1.73565474e-09 1.05737638e-09] [-7.67256422e-10 1.73565474e-09 -1.05737638e-09] [ 7.67256422e-10 1.73565474e-09 1.05737638e-09] [-7.67256422e-10 1.73565474e-09 -1.05737638e-09] [-3.74900508e-09 1.45460979e-09 1.02168859e-09] [ 3.74900508e-09 1.45460979e-09 -1.02168859e-09] [-3.74900508e-09 1.45460979e-09 1.02168859e-09] [ 3.74900508e-09 1.45460979e-09 -1.02168859e-09] [ 3.74900508e-09 -1.45460979e-09 -1.02168859e-09] [-3.74900508e-09 -1.45460979e-09 1.02168859e-09] [ 3.74900508e-09 -1.45460979e-09 -1.02168859e-09] [-3.74900508e-09 -1.45460979e-09 1.02168859e-09] [-4.96391470e-12 -5.29163312e-10 2.21693948e-09] [ 4.96391470e-12 -5.29163312e-10 -2.21693948e-09] [-4.96391470e-12 -5.29163312e-10 2.21693948e-09] [ 4.96391470e-12 -5.29163312e-10 -2.21693948e-09] [ 4.96391470e-12 5.29163312e-10 -2.21693948e-09] [-4.96391470e-12 5.29163312e-10 2.21693948e-09] [ 4.96391470e-12 5.29163312e-10 -2.21693948e-09] [-4.96391470e-12 5.29163312e-10 2.21693948e-09]] stress = [-4.21172227e-11 3.45184683e-13 1.74462742e-11 1.07882850e-31 5.42841616e-12 -2.03479967e-30] energy per atom = -6.678924232187964 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0