element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 02:25:54 -79.925456 1.5116 BFGS: 1 02:25:54 -80.069031 1.3231 BFGS: 2 02:25:54 -80.228057 1.1692 BFGS: 3 02:25:54 -80.350809 1.1836 BFGS: 4 02:25:54 -80.461661 1.0160 BFGS: 5 02:25:54 -80.558648 0.9273 BFGS: 6 02:25:54 -80.643497 0.8258 BFGS: 7 02:25:54 -80.718376 0.7652 BFGS: 8 02:25:54 -80.784118 0.7321 BFGS: 9 02:25:54 -80.841268 0.6687 BFGS: 10 02:25:54 -80.889903 0.5792 BFGS: 11 02:25:54 -80.930097 0.4855 BFGS: 12 02:25:54 -80.962119 0.4734 BFGS: 13 02:25:54 -80.986519 0.4777 BFGS: 14 02:25:54 -81.004688 0.4874 BFGS: 15 02:25:54 -81.019441 0.4902 BFGS: 16 02:25:54 -81.034620 0.4765 BFGS: 17 02:25:54 -81.053447 0.4381 BFGS: 18 02:25:54 -81.076103 0.3965 BFGS: 19 02:25:54 -81.101599 0.4108 BFGS: 20 02:25:54 -81.128969 0.4775 BFGS: 21 02:25:54 -81.157407 0.5618 BFGS: 22 02:25:54 -81.186304 0.6396 BFGS: 23 02:25:54 -81.214646 0.7047 BFGS: 24 02:25:54 -81.242558 0.7572 BFGS: 25 02:25:54 -81.269715 0.7945 BFGS: 26 02:25:54 -81.295923 0.8141 BFGS: 27 02:25:54 -81.321155 0.8140 BFGS: 28 02:25:54 -81.345614 0.7928 BFGS: 29 02:25:54 -81.369792 0.8168 BFGS: 30 02:25:54 -81.394248 0.8881 BFGS: 31 02:25:54 -81.421081 0.9466 BFGS: 32 02:25:54 -81.451045 0.9869 BFGS: 33 02:25:54 -81.484509 1.0059 BFGS: 34 02:25:54 -81.521213 1.0133 BFGS: 35 02:25:54 -81.559848 1.0140 BFGS: 36 02:25:54 -81.600021 0.9960 BFGS: 37 02:25:54 -81.641181 0.9620 BFGS: 38 02:25:54 -81.682803 0.9140 BFGS: 39 02:25:54 -81.724411 0.8532 BFGS: 40 02:25:54 -81.765514 0.7804 BFGS: 41 02:25:54 -81.805519 0.6954 BFGS: 42 02:25:54 -81.843641 0.6406 BFGS: 43 02:25:54 -81.878786 0.5840 BFGS: 44 02:25:54 -81.909434 0.4972 BFGS: 45 02:25:54 -81.933605 0.3627 BFGS: 46 02:25:54 -81.947840 0.1866 BFGS: 47 02:25:54 -81.952243 0.1992 BFGS: 48 02:25:54 -81.957773 0.2020 BFGS: 49 02:25:54 -81.959540 0.1818 BFGS: 50 02:25:54 -81.962550 0.1351 BFGS: 51 02:25:54 -81.966379 0.1320 BFGS: 52 02:25:54 -81.971095 0.1110 BFGS: 53 02:25:54 -81.973934 0.0674 BFGS: 54 02:25:54 -81.974735 0.0312 BFGS: 55 02:25:54 -81.974836 0.0120 BFGS: 56 02:25:54 -81.974848 0.0029 BFGS: 57 02:25:54 -81.974850 0.0028 BFGS: 58 02:25:54 -81.974851 0.0030 BFGS: 59 02:25:54 -81.974851 0.0032 BFGS: 60 02:25:54 -81.974852 0.0032 BFGS: 61 02:25:54 -81.974855 0.0030 BFGS: 62 02:25:54 -81.974858 0.0026 BFGS: 63 02:25:54 -81.974861 0.0018 BFGS: 64 02:25:54 -81.974862 0.0008 BFGS: 65 02:25:54 -81.974862 0.0004 BFGS: 66 02:25:54 -81.974862 0.0002 BFGS: 67 02:25:54 -81.974862 0.0001 BFGS: 68 02:25:54 -81.974862 0.0000 BFGS: 69 02:25:54 -81.974862 0.0000 BFGS: 70 02:25:54 -81.974862 0.0000 BFGS: 71 02:25:54 -81.974862 0.0000 BFGS: 72 02:25:54 -81.974862 0.0000 Minimization converged after 72 steps. Maximum force component: 7.719697453216506e-10 eV/Angstrom Maximum stress component: 1.9662501524661314e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.36000068e-16 3.01438909e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.37150404e-34 5.00000000e-01 2.94221170e-34] [3.35871284e-16 5.00000000e-01 5.00000000e-01] [2.93796306e-16 7.91067197e-01 2.50000000e-01] [1.00000000e+00 2.08932803e-01 7.50000000e-01] [9.22334517e-01 2.54633001e-01 5.65603501e-01] [7.76654833e-02 2.54633001e-01 9.34396499e-01] [7.76654833e-02 7.45366999e-01 4.34396499e-01] [9.22334517e-01 7.45366999e-01 6.56035008e-02]] cellpar = Cell([[5.2867752371066805, 2.609401094001476e-18, 0.504759571575633], [1.3617060701639762e-18, 5.111297536770335, 1.0367901481805409e-17], [-6.014394528545877, 1.2715104980635825e-17, 7.280799708180018]]) 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] [ 1.37763155e-28 5.18220604e-10 1.05153240e-27] [-1.38059688e-28 -5.18220604e-10 -1.05117343e-27] [ 7.71969745e-10 4.01907010e-10 -6.93535748e-10] [-7.71969745e-10 4.01907010e-10 6.93535748e-10] [-7.71969745e-10 -4.01907010e-10 6.93535748e-10] [ 7.71969745e-10 -4.01907010e-10 -6.93535748e-10]] stress = [-2.49105525e-12 -2.12400910e-12 -1.96625015e-11 -4.90603547e-30 1.09623540e-11 1.34702524e-30] energy per atom = -6.831238506850938 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0