element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_19_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2487', '0.9996965', '1.0061804', '0.57779435', '0.67725861', '0.6125175', '0.18276746', '0.070077944', '0.63461906', '0.62549865', '0.1164156', '0.18068362', '0.10562964', '0.64068751', '0.076462409', '0.99307762', '0.48004391', '0.97044983', '0.22077858', '0.75218988', '0.23092196'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.57779435 0.67725861 0.6125175 ] [0.18276746 0.07007794 0.63461906] [0.62549865 0.1164156 0.18068362] [0.10562964 0.64068751 0.07646241] [0.99307762 0.48004391 0.97044983] [0.22077858 0.75218988 0.23092196]] spacegroup = 19 cell = [[7.2487, 0, 0], [0, 7.2465, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 18:42:46 -156.557985 0.6962 BFGS: 1 18:42:46 -156.582741 0.4756 BFGS: 2 18:42:46 -156.597816 0.4190 BFGS: 3 18:42:46 -156.621430 0.3719 BFGS: 4 18:42:46 -156.657239 0.3236 BFGS: 5 18:42:46 -156.676244 0.3148 BFGS: 6 18:42:46 -156.694748 0.3749 BFGS: 7 18:42:46 -156.720551 0.3914 BFGS: 8 18:42:46 -156.749340 0.3904 BFGS: 9 18:42:46 -156.779483 0.4028 BFGS: 10 18:42:46 -156.808091 0.4644 BFGS: 11 18:42:46 -156.836662 0.5150 BFGS: 12 18:42:46 -156.867096 0.5695 BFGS: 13 18:42:46 -156.896692 0.6217 BFGS: 14 18:42:46 -156.926542 0.6693 BFGS: 15 18:42:46 -156.954880 0.7147 BFGS: 16 18:42:46 -156.982964 0.7687 BFGS: 17 18:42:46 -157.010370 0.8197 BFGS: 18 18:42:46 -157.037057 0.8717 BFGS: 19 18:42:46 -157.063180 0.9153 BFGS: 20 18:42:46 -157.088894 0.9585 BFGS: 21 18:42:46 -157.114456 1.0031 BFGS: 22 18:42:46 -157.140187 1.0645 BFGS: 23 18:42:46 -157.166560 1.1364 BFGS: 24 18:42:46 -157.193420 1.1645 BFGS: 25 18:42:46 -157.218376 0.8743 BFGS: 26 18:42:46 -157.240648 0.5308 BFGS: 27 18:42:46 -157.267891 0.4570 BFGS: 28 18:42:46 -157.290113 0.4613 BFGS: 29 18:42:46 -157.314970 0.4412 BFGS: 30 18:42:46 -157.337854 0.4364 BFGS: 31 18:42:46 -157.363133 0.4490 BFGS: 32 18:42:46 -157.390389 0.3888 BFGS: 33 18:42:46 -157.418745 0.3865 BFGS: 34 18:42:46 -157.449377 0.4282 BFGS: 35 18:42:46 -157.477648 0.3674 BFGS: 36 18:42:46 -157.498821 0.4672 BFGS: 37 18:42:47 -157.508965 0.2955 BFGS: 38 18:42:47 -157.516990 0.2843 BFGS: 39 18:42:47 -157.528272 0.2340 BFGS: 40 18:42:47 -157.537417 0.1969 BFGS: 41 18:42:47 -157.547507 0.2576 BFGS: 42 18:42:47 -157.555826 0.2662 BFGS: 43 18:42:47 -157.569088 0.2892 BFGS: 44 18:42:47 -157.581233 0.3156 BFGS: 45 18:42:47 -157.594642 0.3159 BFGS: 46 18:42:47 -157.609313 0.2967 BFGS: 47 18:42:47 -157.625182 0.2744 BFGS: 48 18:42:47 -157.641814 0.2914 BFGS: 49 18:42:47 -157.658835 0.2824 BFGS: 50 18:42:47 -157.677200 0.2343 BFGS: 51 18:42:47 -157.695288 0.2072 BFGS: 52 18:42:47 -157.706849 0.2843 BFGS: 53 18:42:47 -157.717133 0.3231 BFGS: 54 18:42:47 -157.730744 0.3735 BFGS: 55 18:42:47 -157.738806 0.3397 BFGS: 56 18:42:47 -157.746126 0.2894 BFGS: 57 18:42:47 -157.749465 0.1808 BFGS: 58 18:42:47 -157.753653 0.1818 BFGS: 59 18:42:47 -157.758975 0.1615 BFGS: 60 18:42:47 -157.763688 0.1687 BFGS: 61 18:42:47 -157.769766 0.1701 BFGS: 62 18:42:47 -157.777357 0.1801 BFGS: 63 18:42:47 -157.783208 0.1580 BFGS: 64 18:42:47 -157.786322 0.1195 BFGS: 65 18:42:47 -157.788915 0.0720 BFGS: 66 18:42:47 -157.789989 0.0568 BFGS: 67 18:42:47 -157.790368 0.0492 BFGS: 68 18:42:47 -157.790624 0.0326 BFGS: 69 18:42:48 -157.790800 0.0359 BFGS: 70 18:42:48 -157.791087 0.0344 BFGS: 71 18:42:48 -157.791383 0.0324 BFGS: 72 18:42:48 -157.791632 0.0288 BFGS: 73 18:42:48 -157.791796 0.0260 BFGS: 74 18:42:48 -157.791951 0.0384 BFGS: 75 18:42:48 -157.792155 0.0557 BFGS: 76 18:42:48 -157.792461 0.0755 BFGS: 77 18:42:48 -157.792882 0.0847 BFGS: 78 18:42:48 -157.793356 0.0809 BFGS: 79 18:42:48 -157.793723 0.0529 BFGS: 80 18:42:48 -157.793933 0.0407 BFGS: 81 18:42:48 -157.794072 0.0591 BFGS: 82 18:42:48 -157.794235 0.0576 BFGS: 83 18:42:48 -157.794437 0.0370 BFGS: 84 18:42:48 -157.794595 0.0181 BFGS: 85 18:42:48 -157.794655 0.0114 BFGS: 86 18:42:48 -157.794667 0.0093 BFGS: 87 18:42:48 -157.794672 0.0064 BFGS: 88 18:42:48 -157.794679 0.0067 BFGS: 89 18:42:48 -157.794693 0.0103 BFGS: 90 18:42:48 -157.794712 0.0102 BFGS: 91 18:42:48 -157.794730 0.0062 BFGS: 92 18:42:48 -157.794742 0.0038 BFGS: 93 18:42:48 -157.794754 0.0055 BFGS: 94 18:42:48 -157.794771 0.0088 BFGS: 95 18:42:48 -157.794791 0.0138 BFGS: 96 18:42:48 -157.794805 0.0148 BFGS: 97 18:42:48 -157.794799 0.0088 BFGS: 98 18:42:48 -157.794787 0.0030 BFGS: 99 18:42:48 -157.794783 0.0024 BFGS: 100 18:42:48 -157.794782 0.0021 BFGS: 101 18:42:48 -157.794784 0.0019 BFGS: 102 18:42:49 -157.794786 0.0010 BFGS: 103 18:42:49 -157.794787 0.0006 BFGS: 104 18:42:49 -157.794788 0.0006 BFGS: 105 18:42:49 -157.794788 0.0006 BFGS: 106 18:42:49 -157.794788 0.0006 BFGS: 107 18:42:49 -157.794788 0.0006 BFGS: 108 18:42:49 -157.794788 0.0011 BFGS: 109 18:42:49 -157.794789 0.0016 BFGS: 110 18:42:49 -157.794791 0.0017 BFGS: 111 18:42:49 -157.794793 0.0010 BFGS: 112 18:42:49 -157.794794 0.0003 BFGS: 113 18:42:49 -157.794794 0.0000 BFGS: 114 18:42:49 -157.794794 0.0000 BFGS: 115 18:42:49 -157.794794 0.0000 BFGS: 116 18:42:49 -157.794794 0.0000 BFGS: 117 18:42:49 -157.794794 0.0000 BFGS: 118 18:42:49 -157.794794 0.0000 Minimization converged after 118 steps. Maximum force component: 5.118863689206768e-09 eV/Angstrom Maximum stress component: 2.357105938726092e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.54903834 0.7015352 0.5709616 ] [0.95096166 0.2984648 0.0709616 ] [0.45096166 0.2015352 0.9290384 ] [0.04903834 0.7984648 0.4290384 ] [0.19303666 0.04320942 0.69428005] [0.30696334 0.95679058 0.19428005] [0.80696334 0.54320942 0.80571995] [0.69303666 0.45679058 0.30571995] [0.67149173 0.0651509 0.20378684] [0.82850827 0.9348491 0.70378684] [0.32850827 0.5651509 0.29621316] [0.17149173 0.4348491 0.79621316] [0.05194549 0.69102096 0.06443473] [0.44805451 0.30897904 0.56443473] [0.94805451 0.19102096 0.43556527] [0.55194549 0.80897904 0.93556527] [0.99339867 0.49389916 0.93757572] [0.50660133 0.50610084 0.43757572] [0.00660133 0.99389916 0.56242428] [0.49339867 0.00610084 0.06242428] [0.18741253 0.75414033 0.24602017] [0.31258747 0.24585967 0.74602017] [0.81258747 0.25414033 0.25397983] [0.68741253 0.74585967 0.75397983]] cellpar = Cell([6.8793863071742765, 6.560824531931416, 6.877411790677473]) forces = [[-4.58893340e-09 -1.53630350e-09 -1.82848159e-09] [ 4.58893340e-09 1.53630350e-09 -1.82848159e-09] [ 4.58893340e-09 -1.53630350e-09 1.82848159e-09] [-4.58893340e-09 1.53630350e-09 1.82848159e-09] [-4.11219205e-09 -3.49176411e-09 8.16785101e-11] [ 4.11219205e-09 3.49176411e-09 8.16785101e-11] [ 4.11219205e-09 -3.49176411e-09 -8.16785101e-11] [-4.11219205e-09 3.49176411e-09 -8.16785101e-11] [-1.31104679e-09 -5.11886369e-09 2.68995819e-09] [ 1.31104679e-09 5.11886369e-09 2.68995819e-09] [ 1.31104679e-09 -5.11886369e-09 -2.68995819e-09] [-1.31104679e-09 5.11886369e-09 -2.68995819e-09] [-4.68628128e-09 1.08532336e-09 1.11898554e-09] [ 4.68628128e-09 -1.08532336e-09 1.11898554e-09] [ 4.68628128e-09 1.08532336e-09 -1.11898554e-09] [-4.68628128e-09 -1.08532336e-09 -1.11898554e-09] [-5.76654902e-10 -3.82718777e-09 2.36771592e-09] [ 5.76654902e-10 3.82718777e-09 2.36771592e-09] [ 5.76654902e-10 -3.82718777e-09 -2.36771592e-09] [-5.76654902e-10 3.82718777e-09 -2.36771592e-09] [-1.14995338e-09 8.49542854e-10 -7.24416885e-10] [ 1.14995338e-09 -8.49542854e-10 -7.24416885e-10] [ 1.14995338e-09 8.49542854e-10 7.24416885e-10] [-1.14995338e-09 -8.49542854e-10 7.24416885e-10]] stress = [-1.82245136e-10 -2.35710594e-10 -1.42521664e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.478776451189322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0