element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C2_oP20_33_a_2a_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5323', '0.35847821', '0.51579427', '0.83830444', '0.68631512', '0.16393042', '0.85038795', '0.96242522', '0.8610639', '0.89557039', '0.57328414', '0.31467024', '0.90659585', '0.85438023', '0.99972178', '0.72108519', '0.65371174', '0.15326365'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.83830444 0.68631512 0.16393042] [0.85038795 0.96242522 0.8610639 ] [0.89557039 0.57328414 0.31467024] [0.90659585 0.85438023 0.99972178] [0.72108519 0.65371174 0.15326365]] spacegroup = 33 cell = [[10.5323, 0, 0], [0, 3.7756, 0], [0, 0, 5.4325]] ========================================= Step Time Energy fmax BFGS: 0 14:06:28 -76.817215 49.0041 BFGS: 1 14:06:29 -89.556319 4.8331 BFGS: 2 14:06:29 -87.587319 24.3944 BFGS: 3 14:06:29 -90.634832 14.4064 BFGS: 4 14:06:29 -90.741039 13.2573 BFGS: 5 14:06:29 -91.808105 1.7196 BFGS: 6 14:06:29 -91.869354 0.5301 BFGS: 7 14:06:29 -91.920331 0.7746 BFGS: 8 14:06:30 -91.961740 1.1165 BFGS: 9 14:06:30 -92.043067 1.0847 BFGS: 10 14:06:30 -92.107281 0.7029 BFGS: 11 14:06:30 -92.156328 0.3186 BFGS: 12 14:06:30 -92.185850 0.4809 BFGS: 13 14:06:30 -92.205023 0.5006 BFGS: 14 14:06:30 -92.240587 0.4033 BFGS: 15 14:06:30 -92.255424 0.2652 BFGS: 16 14:06:30 -92.285955 0.6099 BFGS: 17 14:06:31 -92.305618 0.6120 BFGS: 18 14:06:31 -92.315908 0.4027 BFGS: 19 14:06:31 -92.322062 0.2202 BFGS: 20 14:06:31 -92.332597 0.5457 BFGS: 21 14:06:31 -92.346019 0.9009 BFGS: 22 14:06:31 -92.362107 1.0618 BFGS: 23 14:06:31 -92.378866 0.7929 BFGS: 24 14:06:31 -92.388525 0.2361 BFGS: 25 14:06:31 -92.390432 0.1151 BFGS: 26 14:06:31 -92.390745 0.0480 BFGS: 27 14:06:32 -92.391032 0.0702 BFGS: 28 14:06:32 -92.391562 0.0952 BFGS: 29 14:06:32 -92.392034 0.1087 BFGS: 30 14:06:32 -92.392584 0.0809 BFGS: 31 14:06:32 -92.393145 0.0515 BFGS: 32 14:06:32 -92.393911 0.0789 BFGS: 33 14:06:32 -92.394955 0.1447 BFGS: 34 14:06:32 -92.396350 0.1712 BFGS: 35 14:06:33 -92.398165 0.1467 BFGS: 36 14:06:33 -92.400823 0.1408 BFGS: 37 14:06:33 -92.404894 0.2532 BFGS: 38 14:06:33 -92.409234 0.3540 BFGS: 39 14:06:33 -92.413927 0.4011 BFGS: 40 14:06:33 -92.418708 0.3580 BFGS: 41 14:06:33 -92.421455 0.1667 BFGS: 42 14:06:33 -92.421963 0.0578 BFGS: 43 14:06:34 -92.422089 0.0285 BFGS: 44 14:06:34 -92.422177 0.0387 BFGS: 45 14:06:34 -92.422458 0.0786 BFGS: 46 14:06:34 -92.423176 0.1266 BFGS: 47 14:06:34 -92.425096 0.2164 BFGS: 48 14:06:34 -92.427300 0.2562 BFGS: 49 14:06:34 -92.429833 0.2766 BFGS: 50 14:06:34 -92.432557 0.2773 BFGS: 51 14:06:35 -92.435377 0.2620 BFGS: 52 14:06:35 -92.438117 0.2270 BFGS: 53 14:06:35 -92.440557 0.1662 BFGS: 54 14:06:35 -92.442165 0.0553 BFGS: 55 14:06:35 -92.442306 0.0179 BFGS: 56 14:06:35 -92.442322 0.0068 BFGS: 57 14:06:35 -92.442324 0.0102 BFGS: 58 14:06:36 -92.442326 0.0055 BFGS: 59 14:06:36 -92.442336 0.0144 BFGS: 60 14:06:36 -92.442350 0.0280 BFGS: 61 14:06:36 -92.442392 0.0554 BFGS: 62 14:06:36 -92.442481 0.0891 BFGS: 63 14:06:37 -92.442663 0.1238 BFGS: 64 14:06:37 -92.442913 0.1252 BFGS: 65 14:06:37 -92.443093 0.0700 BFGS: 66 14:06:37 -92.443137 0.0152 BFGS: 67 14:06:37 -92.443138 0.0018 BFGS: 68 14:06:38 -92.443138 0.0021 BFGS: 69 14:06:38 -92.443138 0.0023 BFGS: 70 14:06:38 -92.443139 0.0030 BFGS: 71 14:06:38 -92.443142 0.0039 BFGS: 72 14:06:38 -92.443152 0.0042 BFGS: 73 14:06:38 -92.443172 0.0057 BFGS: 74 14:06:38 -92.443197 0.0069 BFGS: 75 14:06:38 -92.443214 0.0027 BFGS: 76 14:06:39 -92.443221 0.0015 BFGS: 77 14:06:39 -92.443222 0.0006 BFGS: 78 14:06:39 -92.443222 0.0006 BFGS: 79 14:06:39 -92.443222 0.0010 BFGS: 80 14:06:39 -92.443222 0.0024 BFGS: 81 14:06:39 -92.443222 0.0046 BFGS: 82 14:06:39 -92.443223 0.0073 BFGS: 83 14:06:39 -92.443226 0.0090 BFGS: 84 14:06:39 -92.443228 0.0073 BFGS: 85 14:06:39 -92.443230 0.0030 BFGS: 86 14:06:39 -92.443231 0.0007 BFGS: 87 14:06:39 -92.443231 0.0005 BFGS: 88 14:06:39 -92.443231 0.0006 BFGS: 89 14:06:39 -92.443231 0.0013 BFGS: 90 14:06:39 -92.443231 0.0023 BFGS: 91 14:06:39 -92.443232 0.0037 BFGS: 92 14:06:39 -92.443233 0.0054 BFGS: 93 14:06:39 -92.443235 0.0062 BFGS: 94 14:06:40 -92.443236 0.0046 BFGS: 95 14:06:40 -92.443236 0.0020 BFGS: 96 14:06:40 -92.443236 0.0004 BFGS: 97 14:06:40 -92.443236 0.0003 BFGS: 98 14:06:40 -92.443236 0.0003 BFGS: 99 14:06:40 -92.443236 0.0002 BFGS: 100 14:06:40 -92.443236 0.0004 BFGS: 101 14:06:40 -92.443236 0.0008 BFGS: 102 14:06:40 -92.443236 0.0014 BFGS: 103 14:06:40 -92.443237 0.0022 BFGS: 104 14:06:40 -92.443238 0.0031 BFGS: 105 14:06:40 -92.443241 0.0035 BFGS: 106 14:06:40 -92.443243 0.0028 BFGS: 107 14:06:40 -92.443245 0.0013 BFGS: 108 14:06:40 -92.443245 0.0002 BFGS: 109 14:06:40 -92.443245 0.0000 BFGS: 110 14:06:40 -92.443245 0.0000 BFGS: 111 14:06:40 -92.443245 0.0000 BFGS: 112 14:06:40 -92.443245 0.0000 BFGS: 113 14:06:40 -92.443245 0.0000 BFGS: 114 14:06:40 -92.443245 0.0000 BFGS: 115 14:06:41 -92.443245 0.0000 Minimization converged after 115 steps. Maximum force component: 9.45992727170424e-10 eV/Angstrom Maximum stress component: 9.285795654859553e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.8546201 0.69506921 0.17033414] [0.1453799 0.30493079 0.67033414] [0.3546201 0.80493079 0.17033414] [0.6453799 0.19506921 0.67033414] [0.91166286 0.96167167 0.85306121] [0.08833714 0.03832833 0.35306121] [0.41166286 0.53832833 0.85306121] [0.58833714 0.46167167 0.35306121] [0.88954883 0.58981723 0.34942894] [0.11045117 0.41018277 0.84942894] [0.38954883 0.91018277 0.34942894] [0.61045117 0.08981723 0.84942894] [0.94680767 0.8707351 0.0135967 ] [0.05319233 0.1292649 0.5135967 ] [0.44680767 0.6292649 0.0135967 ] [0.55319233 0.3707351 0.5135967 ] [0.73660031 0.66199866 0.106229 ] [0.26339969 0.33800134 0.606229 ] [0.23660031 0.83800134 0.106229 ] [0.76339969 0.16199866 0.606229 ]] cellpar = Cell([10.428967588625653, 3.6662192230279755, 5.268560130444876]) forces = [[-9.45992727e-10 -9.38379680e-10 -5.46544660e-10] [ 9.45992727e-10 9.38379680e-10 -5.46544660e-10] [-9.45992727e-10 9.38379680e-10 -5.46544660e-10] [ 9.45992727e-10 -9.38379680e-10 -5.46544660e-10] [-9.84970119e-11 -1.73342929e-11 -3.66442087e-10] [ 9.84970119e-11 1.73342929e-11 -3.66442087e-10] [-9.84970119e-11 1.73342929e-11 -3.66442087e-10] [ 9.84970119e-11 -1.73342929e-11 -3.66442087e-10] [-3.62400558e-10 2.79986613e-10 -1.47227607e-10] [ 3.62400558e-10 -2.79986613e-10 -1.47227607e-10] [-3.62400558e-10 -2.79986613e-10 -1.47227607e-10] [ 3.62400558e-10 2.79986613e-10 -1.47227607e-10] [ 8.41815481e-10 5.20007544e-10 3.46194889e-10] [-8.41815481e-10 -5.20007544e-10 3.46194889e-10] [ 8.41815481e-10 -5.20007544e-10 3.46194889e-10] [-8.41815481e-10 5.20007544e-10 3.46194889e-10] [ 5.83764479e-10 8.15841872e-11 7.14015365e-10] [-5.83764479e-10 -8.15841872e-11 7.14015365e-10] [ 5.83764479e-10 -8.15841872e-11 7.14015365e-10] [-5.83764479e-10 8.15841872e-11 7.14015365e-10]] stress = [-9.28579565e-12 -4.08325740e-12 -1.46632633e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.557682391769195 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0