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 16:11:47 -76.817215 49.004089 BFGS: 1 16:11:47 -89.556319 4.833124 BFGS: 2 16:11:47 -87.587319 24.394400 BFGS: 3 16:11:47 -90.634832 14.406419 BFGS: 4 16:11:47 -90.741039 13.257292 BFGS: 5 16:11:48 -91.808105 1.719601 BFGS: 6 16:11:48 -91.869354 0.530093 BFGS: 7 16:11:48 -91.920331 0.774614 BFGS: 8 16:11:48 -91.961740 1.116527 BFGS: 9 16:11:48 -92.043067 1.084715 BFGS: 10 16:11:48 -92.107281 0.702942 BFGS: 11 16:11:48 -92.156328 0.318551 BFGS: 12 16:11:48 -92.185850 0.480887 BFGS: 13 16:11:48 -92.205023 0.500628 BFGS: 14 16:11:48 -92.240587 0.403325 BFGS: 15 16:11:48 -92.255424 0.265175 BFGS: 16 16:11:48 -92.285955 0.609882 BFGS: 17 16:11:48 -92.305618 0.611975 BFGS: 18 16:11:48 -92.315908 0.402655 BFGS: 19 16:11:49 -92.322062 0.220168 BFGS: 20 16:11:49 -92.332597 0.545699 BFGS: 21 16:11:49 -92.346019 0.900912 BFGS: 22 16:11:49 -92.362107 1.061807 BFGS: 23 16:11:49 -92.378866 0.792884 BFGS: 24 16:11:49 -92.388525 0.236136 BFGS: 25 16:11:49 -92.390432 0.115149 BFGS: 26 16:11:49 -92.390745 0.047967 BFGS: 27 16:11:49 -92.391032 0.070190 BFGS: 28 16:11:49 -92.391562 0.095192 BFGS: 29 16:11:49 -92.392034 0.108696 BFGS: 30 16:11:49 -92.392584 0.080881 BFGS: 31 16:11:49 -92.393145 0.051495 BFGS: 32 16:11:49 -92.393911 0.078867 BFGS: 33 16:11:49 -92.394955 0.144714 BFGS: 34 16:11:49 -92.396350 0.171229 BFGS: 35 16:11:49 -92.398165 0.146651 BFGS: 36 16:11:49 -92.400823 0.140780 BFGS: 37 16:11:49 -92.404894 0.253229 BFGS: 38 16:11:49 -92.409234 0.354038 BFGS: 39 16:11:49 -92.413927 0.401077 BFGS: 40 16:11:49 -92.418708 0.358038 BFGS: 41 16:11:50 -92.421455 0.166672 BFGS: 42 16:11:50 -92.421963 0.057763 BFGS: 43 16:11:50 -92.422089 0.028524 BFGS: 44 16:11:50 -92.422177 0.038686 BFGS: 45 16:11:50 -92.422458 0.078563 BFGS: 46 16:11:51 -92.423176 0.126622 BFGS: 47 16:11:51 -92.425096 0.216416 BFGS: 48 16:11:51 -92.427300 0.256212 BFGS: 49 16:11:51 -92.429833 0.276622 BFGS: 50 16:11:51 -92.432557 0.277330 BFGS: 51 16:11:51 -92.435377 0.261957 BFGS: 52 16:11:51 -92.438117 0.226969 BFGS: 53 16:11:51 -92.440557 0.166240 BFGS: 54 16:11:51 -92.442165 0.055261 BFGS: 55 16:11:51 -92.442306 0.017934 BFGS: 56 16:11:52 -92.442322 0.006752 BFGS: 57 16:11:52 -92.442324 0.010150 BFGS: 58 16:11:52 -92.442326 0.005487 BFGS: 59 16:11:52 -92.442336 0.014386 BFGS: 60 16:11:52 -92.442350 0.028004 BFGS: 61 16:11:52 -92.442392 0.055406 BFGS: 62 16:11:52 -92.442481 0.089130 BFGS: 63 16:11:52 -92.442663 0.123794 BFGS: 64 16:11:52 -92.442913 0.125231 BFGS: 65 16:11:52 -92.443093 0.070011 BFGS: 66 16:11:52 -92.443137 0.015179 BFGS: 67 16:11:53 -92.443138 0.001758 BFGS: 68 16:11:53 -92.443138 0.002059 BFGS: 69 16:11:53 -92.443138 0.002323 BFGS: 70 16:11:53 -92.443139 0.002985 BFGS: 71 16:11:53 -92.443142 0.003858 BFGS: 72 16:11:53 -92.443152 0.004230 BFGS: 73 16:11:53 -92.443172 0.005654 BFGS: 74 16:11:53 -92.443197 0.006941 BFGS: 75 16:11:53 -92.443214 0.002678 BFGS: 76 16:11:53 -92.443221 0.001490 BFGS: 77 16:11:53 -92.443222 0.000576 BFGS: 78 16:11:54 -92.443222 0.000606 BFGS: 79 16:11:54 -92.443222 0.001027 BFGS: 80 16:11:54 -92.443222 0.002435 BFGS: 81 16:11:54 -92.443222 0.004602 BFGS: 82 16:11:54 -92.443223 0.007270 BFGS: 83 16:11:54 -92.443226 0.008965 BFGS: 84 16:11:54 -92.443228 0.007271 BFGS: 85 16:11:54 -92.443230 0.003041 BFGS: 86 16:11:55 -92.443231 0.000683 BFGS: 87 16:11:55 -92.443231 0.000532 BFGS: 88 16:11:55 -92.443231 0.000601 BFGS: 89 16:11:55 -92.443231 0.001268 BFGS: 90 16:11:55 -92.443231 0.002261 BFGS: 91 16:11:55 -92.443232 0.003734 BFGS: 92 16:11:55 -92.443233 0.005437 BFGS: 93 16:11:55 -92.443235 0.006240 BFGS: 94 16:11:55 -92.443236 0.004639 BFGS: 95 16:11:55 -92.443236 0.002001 BFGS: 96 16:11:55 -92.443236 0.000402 BFGS: 97 16:11:56 -92.443236 0.000256 BFGS: 98 16:11:56 -92.443236 0.000253 BFGS: 99 16:11:56 -92.443236 0.000244 BFGS: 100 16:11:56 -92.443236 0.000437 BFGS: 101 16:11:56 -92.443236 0.000812 BFGS: 102 16:11:56 -92.443236 0.001368 BFGS: 103 16:11:56 -92.443237 0.002181 BFGS: 104 16:11:56 -92.443238 0.003087 BFGS: 105 16:11:56 -92.443241 0.003539 BFGS: 106 16:11:56 -92.443243 0.002843 BFGS: 107 16:11:56 -92.443245 0.001270 BFGS: 108 16:11:56 -92.443245 0.000172 BFGS: 109 16:11:56 -92.443245 0.000010 BFGS: 110 16:11:56 -92.443245 0.000009 BFGS: 111 16:11:56 -92.443245 0.000002 BFGS: 112 16:11:56 -92.443245 0.000000 BFGS: 113 16:11:56 -92.443245 0.000000 BFGS: 114 16:11:56 -92.443245 0.000000 BFGS: 115 16:11:57 -92.443245 0.000000 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