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 16:26:45 -17.346004 9.1720 BFGS: 1 16:26:45 -18.773321 2.3750 BFGS: 2 16:26:45 -19.099825 2.4169 BFGS: 3 16:26:45 -16.394310 9.5166 BFGS: 4 16:26:45 -19.299627 0.5558 BFGS: 5 16:26:45 -19.311292 0.5816 BFGS: 6 16:26:45 -19.324215 0.6110 BFGS: 7 16:26:45 -19.374431 0.6630 BFGS: 8 16:26:45 -19.422608 0.6793 BFGS: 9 16:26:45 -19.468933 0.6811 BFGS: 10 16:26:45 -19.513543 0.6752 BFGS: 11 16:26:45 -19.556520 0.6642 BFGS: 12 16:26:45 -19.597906 0.6497 BFGS: 13 16:26:45 -19.637726 0.6326 BFGS: 14 16:26:45 -19.676000 0.6138 BFGS: 15 16:26:45 -19.712747 0.5939 BFGS: 16 16:26:46 -19.747992 0.5732 BFGS: 17 16:26:46 -19.781763 0.5522 BFGS: 18 16:26:46 -19.814095 0.5312 BFGS: 19 16:26:46 -19.845024 0.5103 BFGS: 20 16:26:46 -19.874591 0.4897 BFGS: 21 16:26:46 -19.902837 0.4696 BFGS: 22 16:26:46 -19.929806 0.4499 BFGS: 23 16:26:46 -19.955540 0.4308 BFGS: 24 16:26:46 -19.980085 0.4123 BFGS: 25 16:26:46 -20.003482 0.3943 BFGS: 26 16:26:46 -20.025774 0.3770 BFGS: 27 16:26:46 -20.047002 0.3610 BFGS: 28 16:26:46 -20.067208 0.3501 BFGS: 29 16:26:46 -20.086429 0.3394 BFGS: 30 16:26:46 -20.104704 0.3289 BFGS: 31 16:26:46 -20.122069 0.3187 BFGS: 32 16:26:46 -20.138560 0.3087 BFGS: 33 16:26:46 -20.154212 0.2989 BFGS: 34 16:26:46 -20.169056 0.2894 BFGS: 35 16:26:46 -20.183126 0.2800 BFGS: 36 16:26:46 -20.196450 0.2709 BFGS: 37 16:26:46 -20.209060 0.2620 BFGS: 38 16:26:46 -20.220983 0.2533 BFGS: 39 16:26:46 -20.232246 0.2448 BFGS: 40 16:26:46 -20.242877 0.2364 BFGS: 41 16:26:46 -20.252899 0.2282 BFGS: 42 16:26:46 -20.262339 0.2201 BFGS: 43 16:26:46 -20.271218 0.2122 BFGS: 44 16:26:46 -20.279561 0.2044 BFGS: 45 16:26:46 -20.287387 0.1967 BFGS: 46 16:26:46 -20.294720 0.1891 BFGS: 47 16:26:46 -20.301578 0.1817 BFGS: 48 16:26:46 -20.307982 0.1743 BFGS: 49 16:26:47 -20.313949 0.1670 BFGS: 50 16:26:47 -20.319498 0.1598 BFGS: 51 16:26:47 -20.324647 0.1527 BFGS: 52 16:26:47 -20.329412 0.1455 BFGS: 53 16:26:47 -20.333809 0.1385 BFGS: 54 16:26:47 -20.337854 0.1314 BFGS: 55 16:26:47 -20.341562 0.1244 BFGS: 56 16:26:47 -20.344946 0.1174 BFGS: 57 16:26:47 -20.348022 0.1103 BFGS: 58 16:26:47 -20.350802 0.1033 BFGS: 59 16:26:47 -20.353299 0.0962 BFGS: 60 16:26:47 -20.355526 0.0890 BFGS: 61 16:26:47 -20.357495 0.0817 BFGS: 62 16:26:47 -20.359216 0.0748 BFGS: 63 16:26:47 -20.360702 0.0683 BFGS: 64 16:26:47 -20.361963 0.0615 BFGS: 65 16:26:47 -20.363009 0.0545 BFGS: 66 16:26:47 -20.363851 0.0470 BFGS: 67 16:26:47 -20.364499 0.0391 BFGS: 68 16:26:47 -20.364962 0.0304 BFGS: 69 16:26:47 -20.365251 0.0206 BFGS: 70 16:26:47 -20.365381 0.0092 BFGS: 71 16:26:47 -20.365404 0.0130 BFGS: 72 16:26:47 -20.365471 0.0200 BFGS: 73 16:26:47 -20.365623 0.0390 BFGS: 74 16:26:47 -20.366015 0.0611 BFGS: 75 16:26:47 -20.366927 0.1129 BFGS: 76 16:26:47 -20.368433 0.1460 BFGS: 77 16:26:47 -20.371032 0.2013 BFGS: 78 16:26:47 -20.374584 0.2261 BFGS: 79 16:26:47 -20.377394 0.2393 BFGS: 80 16:26:47 -20.379801 0.2349 BFGS: 81 16:26:47 -20.381934 0.2260 BFGS: 82 16:26:47 -20.383869 0.2111 BFGS: 83 16:26:47 -20.385614 0.1926 BFGS: 84 16:26:47 -20.387162 0.1706 BFGS: 85 16:26:47 -20.388501 0.1459 BFGS: 86 16:26:47 -20.389629 0.1183 BFGS: 87 16:26:47 -20.390534 0.0878 BFGS: 88 16:26:47 -20.391192 0.0545 BFGS: 89 16:26:47 -20.391566 0.0248 BFGS: 90 16:26:47 -20.391637 0.0249 BFGS: 91 16:26:47 -20.391656 0.0250 BFGS: 92 16:26:47 -20.391746 0.0253 BFGS: 93 16:26:47 -20.391815 0.0258 BFGS: 94 16:26:47 -20.392108 0.0483 BFGS: 95 16:26:47 -20.392743 0.0784 BFGS: 96 16:26:47 -20.393804 0.1045 BFGS: 97 16:26:47 -20.395200 0.1224 BFGS: 98 16:26:47 -20.396510 0.1309 BFGS: 99 16:26:47 -20.397787 0.1346 BFGS: 100 16:26:47 -20.399039 0.1354 BFGS: 101 16:26:47 -20.400263 0.1342 BFGS: 102 16:26:47 -20.401456 0.1317 BFGS: 103 16:26:47 -20.402613 0.1281 BFGS: 104 16:26:47 -20.403730 0.1238 BFGS: 105 16:26:47 -20.404803 0.1188 BFGS: 106 16:26:47 -20.405827 0.1132 BFGS: 107 16:26:47 -20.406798 0.1072 BFGS: 108 16:26:47 -20.407712 0.1007 BFGS: 109 16:26:47 -20.408565 0.0937 BFGS: 110 16:26:47 -20.409351 0.0862 BFGS: 111 16:26:47 -20.410068 0.0783 BFGS: 112 16:26:47 -20.410710 0.0699 BFGS: 113 16:26:47 -20.411272 0.0609 BFGS: 114 16:26:47 -20.411750 0.0513 BFGS: 115 16:26:47 -20.412137 0.0411 BFGS: 116 16:26:47 -20.412427 0.0300 BFGS: 117 16:26:47 -20.412615 0.0180 BFGS: 118 16:26:47 -20.412692 0.0043 BFGS: 119 16:26:47 -20.412694 0.0048 BFGS: 120 16:26:47 -20.412695 0.0059 BFGS: 121 16:26:47 -20.412698 0.0081 BFGS: 122 16:26:47 -20.412703 0.0099 BFGS: 123 16:26:47 -20.412713 0.0125 BFGS: 124 16:26:47 -20.412734 0.0158 BFGS: 125 16:26:47 -20.412780 0.0171 BFGS: 126 16:26:47 -20.412875 0.0140 BFGS: 127 16:26:47 -20.413035 0.0215 BFGS: 128 16:26:47 -20.413255 0.0290 BFGS: 129 16:26:47 -20.413525 0.0323 BFGS: 130 16:26:47 -20.413742 0.0301 BFGS: 131 16:26:47 -20.413924 0.0281 BFGS: 132 16:26:47 -20.414069 0.0249 BFGS: 133 16:26:47 -20.414172 0.0198 BFGS: 134 16:26:47 -20.414233 0.0129 BFGS: 135 16:26:47 -20.414252 0.0044 BFGS: 136 16:26:48 -20.414253 0.0018 BFGS: 137 16:26:48 -20.414253 0.0004 BFGS: 138 16:26:48 -20.414253 0.0002 BFGS: 139 16:26:48 -20.414253 0.0001 BFGS: 140 16:26:48 -20.414253 0.0000 BFGS: 141 16:26:48 -20.414253 0.0000 BFGS: 142 16:26:48 -20.414253 0.0000 BFGS: 143 16:26:48 -20.414253 0.0000 BFGS: 144 16:26:48 -20.414253 0.0000 BFGS: 145 16:26:48 -20.414253 0.0000 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