element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 09:38:27 -17.346004 9.172019 BFGS: 1 09:38:27 -18.773321 2.375023 BFGS: 2 09:38:27 -19.099825 2.416897 BFGS: 3 09:38:27 -16.394310 9.516601 BFGS: 4 09:38:27 -19.299627 0.555796 BFGS: 5 09:38:27 -19.311292 0.581559 BFGS: 6 09:38:27 -19.324215 0.610977 BFGS: 7 09:38:27 -19.374431 0.663015 BFGS: 8 09:38:27 -19.422608 0.679291 BFGS: 9 09:38:27 -19.468933 0.681101 BFGS: 10 09:38:27 -19.513543 0.675167 BFGS: 11 09:38:27 -19.556520 0.664197 BFGS: 12 09:38:27 -19.597906 0.649680 BFGS: 13 09:38:27 -19.637726 0.632638 BFGS: 14 09:38:27 -19.676000 0.613839 BFGS: 15 09:38:27 -19.712747 0.593882 BFGS: 16 09:38:27 -19.747992 0.573231 BFGS: 17 09:38:27 -19.781763 0.552248 BFGS: 18 09:38:27 -19.814095 0.531207 BFGS: 19 09:38:27 -19.845024 0.510318 BFGS: 20 09:38:27 -19.874591 0.489735 BFGS: 21 09:38:27 -19.902837 0.469570 BFGS: 22 09:38:27 -19.929806 0.449903 BFGS: 23 09:38:27 -19.955540 0.430789 BFGS: 24 09:38:27 -19.980085 0.412261 BFGS: 25 09:38:27 -20.003482 0.394338 BFGS: 26 09:38:27 -20.025774 0.377029 BFGS: 27 09:38:27 -20.047002 0.361047 BFGS: 28 09:38:27 -20.067208 0.350085 BFGS: 29 09:38:27 -20.086429 0.339364 BFGS: 30 09:38:27 -20.104704 0.328886 BFGS: 31 09:38:27 -20.122069 0.318651 BFGS: 32 09:38:27 -20.138560 0.308656 BFGS: 33 09:38:27 -20.154212 0.298893 BFGS: 34 09:38:27 -20.169056 0.289357 BFGS: 35 09:38:27 -20.183126 0.280039 BFGS: 36 09:38:27 -20.196450 0.270929 BFGS: 37 09:38:27 -20.209060 0.262018 BFGS: 38 09:38:27 -20.220983 0.253296 BFGS: 39 09:38:27 -20.232246 0.244754 BFGS: 40 09:38:27 -20.242877 0.236381 BFGS: 41 09:38:27 -20.252899 0.228167 BFGS: 42 09:38:27 -20.262339 0.220103 BFGS: 43 09:38:27 -20.271218 0.212179 BFGS: 44 09:38:27 -20.279561 0.204385 BFGS: 45 09:38:27 -20.287387 0.196711 BFGS: 46 09:38:27 -20.294720 0.189147 BFGS: 47 09:38:27 -20.301578 0.181685 BFGS: 48 09:38:27 -20.307982 0.174314 BFGS: 49 09:38:27 -20.313949 0.167025 BFGS: 50 09:38:27 -20.319498 0.159807 BFGS: 51 09:38:27 -20.324647 0.152650 BFGS: 52 09:38:27 -20.329412 0.145544 BFGS: 53 09:38:27 -20.333809 0.138476 BFGS: 54 09:38:27 -20.337854 0.131436 BFGS: 55 09:38:27 -20.341562 0.124410 BFGS: 56 09:38:27 -20.344946 0.117386 BFGS: 57 09:38:27 -20.348022 0.110346 BFGS: 58 09:38:27 -20.350802 0.103275 BFGS: 59 09:38:27 -20.353299 0.096154 BFGS: 60 09:38:27 -20.355526 0.088960 BFGS: 61 09:38:27 -20.357495 0.081668 BFGS: 62 09:38:27 -20.359216 0.074790 BFGS: 63 09:38:27 -20.360702 0.068272 BFGS: 64 09:38:27 -20.361963 0.061519 BFGS: 65 09:38:27 -20.363009 0.054470 BFGS: 66 09:38:27 -20.363851 0.047039 BFGS: 67 09:38:27 -20.364499 0.039093 BFGS: 68 09:38:28 -20.364962 0.030413 BFGS: 69 09:38:28 -20.365251 0.020568 BFGS: 70 09:38:28 -20.365381 0.009207 BFGS: 71 09:38:28 -20.365404 0.013049 BFGS: 72 09:38:28 -20.365471 0.020044 BFGS: 73 09:38:28 -20.365623 0.038962 BFGS: 74 09:38:28 -20.366015 0.061067 BFGS: 75 09:38:28 -20.366927 0.112927 BFGS: 76 09:38:28 -20.368433 0.146037 BFGS: 77 09:38:28 -20.371032 0.201270 BFGS: 78 09:38:28 -20.374584 0.226132 BFGS: 79 09:38:28 -20.377394 0.239252 BFGS: 80 09:38:28 -20.379801 0.234860 BFGS: 81 09:38:28 -20.381934 0.225995 BFGS: 82 09:38:28 -20.383869 0.211056 BFGS: 83 09:38:28 -20.385614 0.192579 BFGS: 84 09:38:28 -20.387162 0.170629 BFGS: 85 09:38:28 -20.388501 0.145871 BFGS: 86 09:38:28 -20.389629 0.118271 BFGS: 87 09:38:28 -20.390534 0.087818 BFGS: 88 09:38:28 -20.391192 0.054494 BFGS: 89 09:38:28 -20.391566 0.024758 BFGS: 90 09:38:28 -20.391637 0.024939 BFGS: 91 09:38:28 -20.391656 0.025004 BFGS: 92 09:38:28 -20.391746 0.025335 BFGS: 93 09:38:28 -20.391815 0.025801 BFGS: 94 09:38:28 -20.392108 0.048285 BFGS: 95 09:38:28 -20.392743 0.078351 BFGS: 96 09:38:28 -20.393804 0.104470 BFGS: 97 09:38:28 -20.395200 0.122400 BFGS: 98 09:38:28 -20.396510 0.130945 BFGS: 99 09:38:28 -20.397787 0.134628 BFGS: 100 09:38:28 -20.399039 0.135406 BFGS: 101 09:38:28 -20.400263 0.134244 BFGS: 102 09:38:28 -20.401456 0.131705 BFGS: 103 09:38:28 -20.402613 0.128141 BFGS: 104 09:38:28 -20.403730 0.123784 BFGS: 105 09:38:28 -20.404803 0.118780 BFGS: 106 09:38:28 -20.405827 0.113224 BFGS: 107 09:38:28 -20.406798 0.107172 BFGS: 108 09:38:28 -20.407712 0.100650 BFGS: 109 09:38:28 -20.408565 0.093670 BFGS: 110 09:38:28 -20.409351 0.086224 BFGS: 111 09:38:28 -20.410068 0.078298 BFGS: 112 09:38:28 -20.410710 0.069863 BFGS: 113 09:38:28 -20.411272 0.060882 BFGS: 114 09:38:28 -20.411750 0.051304 BFGS: 115 09:38:28 -20.412137 0.041054 BFGS: 116 09:38:28 -20.412427 0.030015 BFGS: 117 09:38:29 -20.412615 0.017973 BFGS: 118 09:38:29 -20.412692 0.004349 BFGS: 119 09:38:29 -20.412694 0.004773 BFGS: 120 09:38:29 -20.412695 0.005858 BFGS: 121 09:38:29 -20.412698 0.008097 BFGS: 122 09:38:29 -20.412703 0.009896 BFGS: 123 09:38:29 -20.412713 0.012519 BFGS: 124 09:38:29 -20.412734 0.015847 BFGS: 125 09:38:29 -20.412780 0.017059 BFGS: 126 09:38:29 -20.412875 0.014006 BFGS: 127 09:38:29 -20.413035 0.021479 BFGS: 128 09:38:29 -20.413255 0.029034 BFGS: 129 09:38:29 -20.413525 0.032258 BFGS: 130 09:38:29 -20.413742 0.030134 BFGS: 131 09:38:29 -20.413924 0.028082 BFGS: 132 09:38:29 -20.414069 0.024931 BFGS: 133 09:38:29 -20.414172 0.019826 BFGS: 134 09:38:29 -20.414233 0.012884 BFGS: 135 09:38:29 -20.414252 0.004402 BFGS: 136 09:38:29 -20.414253 0.001781 BFGS: 137 09:38:29 -20.414253 0.000415 BFGS: 138 09:38:29 -20.414253 0.000239 BFGS: 139 09:38:29 -20.414253 0.000054 BFGS: 140 09:38:29 -20.414253 0.000004 BFGS: 141 09:38:29 -20.414253 0.000004 BFGS: 142 09:38:29 -20.414253 0.000001 BFGS: 143 09:38:29 -20.414253 0.000000 BFGS: 144 09:38:29 -20.414253 0.000000 BFGS: 145 09:38:29 -20.414253 0.000000 Minimization converged after 145 steps. Maximum force component: 8.128340901710507e-10 eV/Angstrom Maximum stress component: 1.507930084385626e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.66186148 0.25 ] [0. 0.33813852 0.75 ] [0.5 0.16186148 0.25 ] [0.5 0.83813852 0.75 ] [0.39835873 0.30501355 0.25 ] [0.60164127 0.69498645 0.75 ] [0.60164127 0.30501355 0.25 ] [0.39835873 0.69498645 0.75 ] [0.89835873 0.80501355 0.25 ] [0.10164127 0.19498645 0.75 ] [0.10164127 0.80501355 0.25 ] [0.89835873 0.19498645 0.75 ]] cellpar = Cell([[11.099393584470048, 6.722996139604294e-36, 0.0], [-3.7992983980255e-35, 4.94249638426045, 0.0], [0.0, 0.0, 7.660704814740676]]) forces = [[-1.47566152e-45 1.91968384e-10 0.00000000e+00] [ 1.47566152e-45 -1.91968384e-10 0.00000000e+00] [-2.73621177e-31 1.91968384e-10 0.00000000e+00] [ 1.47566152e-45 -1.91968384e-10 0.00000000e+00] [ 8.12834090e-10 -1.04591915e-10 5.90159232e-33] [-8.12834090e-10 1.04591915e-10 -5.90159232e-33] [-8.12834090e-10 -1.04591915e-10 0.00000000e+00] [ 8.12834090e-10 1.04591915e-10 0.00000000e+00] [ 8.12834090e-10 -1.04591915e-10 5.90159232e-33] [-8.12834090e-10 1.04591915e-10 -5.90159232e-33] [-8.12834090e-10 -1.04591915e-10 -5.90159232e-33] [ 8.12834090e-10 1.04591915e-10 5.90159232e-33]] stress = [ 1.50793008e-11 1.00617635e-12 2.51601440e-13 0.00000000e+00 0.00000000e+00 -3.59496636e-33] energy per atom = -1.5925451646773663 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0