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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 14:06:27 -79.280390 49.2591 BFGS: 1 14:06:27 -92.050985 4.7901 BFGS: 2 14:06:27 -89.716456 24.4489 BFGS: 3 14:06:28 -93.142986 12.1147 BFGS: 4 14:06:28 -92.870526 13.3715 BFGS: 5 14:06:28 -94.030475 1.2801 BFGS: 6 14:06:28 -94.077087 0.4246 BFGS: 7 14:06:28 -94.129874 0.7541 BFGS: 8 14:06:28 -94.169734 1.0116 BFGS: 9 14:06:28 -94.240339 0.8969 BFGS: 10 14:06:28 -94.288354 0.4079 BFGS: 11 14:06:28 -94.313307 0.3535 BFGS: 12 14:06:28 -94.333370 0.5056 BFGS: 13 14:06:28 -94.348920 0.4310 BFGS: 14 14:06:28 -94.361614 0.2076 BFGS: 15 14:06:28 -94.375109 0.3321 BFGS: 16 14:06:28 -94.384427 0.4269 BFGS: 17 14:06:28 -94.390313 0.2748 BFGS: 18 14:06:28 -94.393618 0.1452 BFGS: 19 14:06:28 -94.397013 0.2007 BFGS: 20 14:06:28 -94.402091 0.3863 BFGS: 21 14:06:28 -94.411258 0.5881 BFGS: 22 14:06:28 -94.421942 0.6781 BFGS: 23 14:06:28 -94.433077 0.6962 BFGS: 24 14:06:28 -94.444446 0.6837 BFGS: 25 14:06:28 -94.455871 0.6607 BFGS: 26 14:06:29 -94.467446 0.6353 BFGS: 27 14:06:29 -94.478790 0.6109 BFGS: 28 14:06:29 -94.490354 0.5878 BFGS: 29 14:06:29 -94.501541 0.5667 BFGS: 30 14:06:29 -94.513545 0.5463 BFGS: 31 14:06:29 -94.524562 0.5275 BFGS: 32 14:06:29 -94.536538 0.5087 BFGS: 33 14:06:29 -94.547400 0.4904 BFGS: 34 14:06:29 -94.558416 0.4717 BFGS: 35 14:06:29 -94.569272 0.4533 BFGS: 36 14:06:29 -94.580039 0.4345 BFGS: 37 14:06:29 -94.590606 0.4159 BFGS: 38 14:06:29 -94.601115 0.3973 BFGS: 39 14:06:29 -94.611587 0.3791 BFGS: 40 14:06:29 -94.622862 0.3628 BFGS: 41 14:06:29 -94.633330 0.3586 BFGS: 42 14:06:29 -94.643881 0.3551 BFGS: 43 14:06:29 -94.655360 0.3516 BFGS: 44 14:06:29 -94.666307 0.3480 BFGS: 45 14:06:29 -94.677417 0.3451 BFGS: 46 14:06:29 -94.690114 0.3424 BFGS: 47 14:06:29 -94.702676 0.3406 BFGS: 48 14:06:29 -94.715197 0.3481 BFGS: 49 14:06:30 -94.728167 0.3738 BFGS: 50 14:06:30 -94.741830 0.4060 BFGS: 51 14:06:30 -94.756133 0.4431 BFGS: 52 14:06:30 -94.771176 0.4827 BFGS: 53 14:06:30 -94.787144 0.5281 BFGS: 54 14:06:30 -94.803956 0.5624 BFGS: 55 14:06:30 -94.819068 0.5795 BFGS: 56 14:06:30 -94.834080 0.5662 BFGS: 57 14:06:31 -94.844350 0.5118 BFGS: 58 14:06:31 -94.852282 0.4080 BFGS: 59 14:06:31 -94.856654 0.2407 BFGS: 60 14:06:31 -94.859646 0.1410 BFGS: 61 14:06:31 -94.865596 0.1372 BFGS: 62 14:06:31 -94.868609 0.2230 BFGS: 63 14:06:31 -94.870906 0.2649 BFGS: 64 14:06:31 -94.872572 0.2264 BFGS: 65 14:06:31 -94.874331 0.1493 BFGS: 66 14:06:31 -94.876525 0.0902 BFGS: 67 14:06:31 -94.878622 0.0831 BFGS: 68 14:06:31 -94.881194 0.0778 BFGS: 69 14:06:31 -94.882705 0.0764 BFGS: 70 14:06:31 -94.883877 0.0724 BFGS: 71 14:06:31 -94.885610 0.0709 BFGS: 72 14:06:31 -94.888777 0.0993 BFGS: 73 14:06:31 -94.891869 0.1182 BFGS: 74 14:06:31 -94.896312 0.1330 BFGS: 75 14:06:31 -94.900357 0.1547 BFGS: 76 14:06:32 -94.904759 0.1719 BFGS: 77 14:06:32 -94.912116 0.2171 BFGS: 78 14:06:32 -94.917672 0.2017 BFGS: 79 14:06:32 -94.919156 0.2054 BFGS: 80 14:06:32 -94.926818 0.2056 BFGS: 81 14:06:32 -94.931129 0.1827 BFGS: 82 14:06:32 -94.934477 0.1495 BFGS: 83 14:06:32 -94.933385 0.0986 BFGS: 84 14:06:32 -94.939719 0.0888 BFGS: 85 14:06:32 -94.938222 0.0847 BFGS: 86 14:06:32 -94.943740 0.1288 BFGS: 87 14:06:32 -94.948173 0.1775 BFGS: 88 14:06:32 -94.952088 0.1993 BFGS: 89 14:06:32 -94.955110 0.2034 BFGS: 90 14:06:32 -94.954490 0.1984 BFGS: 91 14:06:32 -94.957060 0.1910 BFGS: 92 14:06:33 -94.959903 0.1795 BFGS: 93 14:06:33 -94.966105 0.1676 BFGS: 94 14:06:33 -94.965148 0.1492 BFGS: 95 14:06:33 -94.967538 0.1314 BFGS: 96 14:06:33 -94.969485 0.1125 BFGS: 97 14:06:33 -94.971161 0.0910 BFGS: 98 14:06:33 -94.972539 0.0685 BFGS: 99 14:06:33 -94.973347 0.0488 BFGS: 100 14:06:33 -94.974396 0.0502 BFGS: 101 14:06:33 -94.975034 0.0578 BFGS: 102 14:06:34 -94.975665 0.0785 BFGS: 103 14:06:34 -94.977837 0.1141 BFGS: 104 14:06:34 -94.980369 0.1451 BFGS: 105 14:06:34 -94.983646 0.1420 BFGS: 106 14:06:34 -94.986933 0.0936 BFGS: 107 14:06:34 -94.988940 0.0928 BFGS: 108 14:06:34 -94.991079 0.1169 BFGS: 109 14:06:34 -94.992678 0.1444 BFGS: 110 14:06:34 -94.994988 0.1362 BFGS: 111 14:06:34 -94.996550 0.0863 BFGS: 112 14:06:34 -94.997978 0.0751 BFGS: 113 14:06:34 -94.998661 0.0707 BFGS: 114 14:06:35 -94.998768 0.0315 BFGS: 115 14:06:35 -94.998824 0.0211 BFGS: 116 14:06:35 -94.998858 0.0194 BFGS: 117 14:06:35 -94.998929 0.0280 BFGS: 118 14:06:35 -94.999036 0.0464 BFGS: 119 14:06:35 -94.999261 0.0729 BFGS: 120 14:06:35 -94.999701 0.1051 BFGS: 121 14:06:35 -95.000545 0.1363 BFGS: 122 14:06:35 -95.002346 0.1487 BFGS: 123 14:06:35 -95.003284 0.1408 BFGS: 124 14:06:35 -95.002793 0.1077 BFGS: 125 14:06:35 -95.003096 0.0534 BFGS: 126 14:06:35 -95.003145 0.0266 BFGS: 127 14:06:36 -95.003159 0.0061 BFGS: 128 14:06:36 -95.003163 0.0047 BFGS: 129 14:06:36 -95.003166 0.0044 BFGS: 130 14:06:36 -95.003168 0.0043 BFGS: 131 14:06:36 -95.003171 0.0041 BFGS: 132 14:06:36 -95.003176 0.0040 BFGS: 133 14:06:36 -95.003186 0.0044 BFGS: 134 14:06:36 -95.003204 0.0061 BFGS: 135 14:06:36 -95.003233 0.0074 BFGS: 136 14:06:36 -95.003264 0.0056 BFGS: 137 14:06:36 -95.003280 0.0021 BFGS: 138 14:06:36 -95.003285 0.0008 BFGS: 139 14:06:36 -95.003286 0.0005 BFGS: 140 14:06:36 -95.003286 0.0005 BFGS: 141 14:06:37 -95.003287 0.0005 BFGS: 142 14:06:37 -95.003287 0.0005 BFGS: 143 14:06:37 -95.003288 0.0009 BFGS: 144 14:06:38 -95.003290 0.0015 BFGS: 145 14:06:38 -95.003292 0.0023 BFGS: 146 14:06:38 -95.003294 0.0032 BFGS: 147 14:06:38 -95.003296 0.0035 BFGS: 148 14:06:39 -95.003295 0.0024 BFGS: 149 14:06:39 -95.003293 0.0008 BFGS: 150 14:06:39 -95.003292 0.0001 BFGS: 151 14:06:39 -95.003292 0.0000 BFGS: 152 14:06:39 -95.003292 0.0000 BFGS: 153 14:06:39 -95.003292 0.0000 BFGS: 154 14:06:40 -95.003292 0.0000 BFGS: 155 14:06:40 -95.003292 0.0000 BFGS: 156 14:06:40 -95.003292 0.0000 BFGS: 157 14:06:40 -95.003292 0.0000 Minimization converged after 157 steps. Maximum force component: 3.9617666149956e-09 eV/Angstrom Maximum stress component: 1.2329879774332769e-10 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 = [[0.84659092 0.68274388 0.17567542] [0.15340908 0.31725612 0.67567542] [0.34659092 0.81725612 0.17567542] [0.65340908 0.18274388 0.67567542] [0.89363936 0.94003433 0.83595466] [0.10636064 0.05996567 0.33595466] [0.39363936 0.55996567 0.83595466] [0.60636064 0.44003433 0.33595466] [0.88772536 0.58363928 0.35423476] [0.11227464 0.41636072 0.85423476] [0.38772536 0.91636072 0.35423476] [0.61227464 0.08363928 0.85423476] [0.94021436 0.85057077 0.99979576] [0.05978564 0.14942923 0.49979576] [0.44021436 0.64942923 0.99979576] [0.55978564 0.35057077 0.49979576] [0.71727355 0.64643403 0.1269894 ] [0.28272645 0.35356597 0.6269894 ] [0.21727355 0.85356597 0.1269894 ] [0.78272645 0.14643403 0.6269894 ]] cellpar = Cell([9.77678143920479, 3.0531009403441636, 5.352185815598953]) forces = [[-1.32608752e-10 1.78702774e-10 -3.15479284e-09] [ 1.32608752e-10 -1.78702774e-10 -3.15479284e-09] [-1.32608752e-10 -1.78702774e-10 -3.15479284e-09] [ 1.32608752e-10 1.78702774e-10 -3.15479284e-09] [-1.00969877e-09 2.11978555e-10 -1.55512922e-09] [ 1.00969877e-09 -2.11978555e-10 -1.55512922e-09] [-1.00969877e-09 -2.11978555e-10 -1.55512922e-09] [ 1.00969877e-09 2.11978555e-10 -1.55512922e-09] [-2.97674323e-09 1.10519101e-09 -2.97049439e-09] [ 2.97674323e-09 -1.10519101e-09 -2.97049439e-09] [-2.97674323e-09 -1.10519101e-09 -2.97049439e-09] [ 2.97674323e-09 1.10519101e-09 -2.97049439e-09] [ 1.06898743e-09 -4.10603610e-10 3.71864964e-09] [-1.06898743e-09 4.10603610e-10 3.71864964e-09] [ 1.06898743e-09 4.10603610e-10 3.71864964e-09] [-1.06898743e-09 -4.10603610e-10 3.71864964e-09] [ 3.38287595e-09 -6.23876990e-10 3.96176661e-09] [-3.38287595e-09 6.23876990e-10 3.96176661e-09] [ 3.38287595e-09 6.23876990e-10 3.96176661e-09] [-3.38287595e-09 -6.23876990e-10 3.96176661e-09]] stress = [1.23298798e-10 3.96564753e-11 1.13305140e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.685684744310182 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0