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 17:11:30 -79.280390 49.259148 BFGS: 1 17:11:31 -92.050985 4.790075 BFGS: 2 17:11:31 -89.716456 24.448930 BFGS: 3 17:11:31 -93.142986 12.114688 BFGS: 4 17:11:32 -92.870526 13.371466 BFGS: 5 17:11:32 -94.030475 1.280132 BFGS: 6 17:11:33 -94.077087 0.424617 BFGS: 7 17:11:33 -94.129874 0.754102 BFGS: 8 17:11:34 -94.169734 1.011633 BFGS: 9 17:11:34 -94.240339 0.896859 BFGS: 10 17:11:34 -94.288354 0.407926 BFGS: 11 17:11:35 -94.313307 0.353498 BFGS: 12 17:11:35 -94.333370 0.505567 BFGS: 13 17:11:35 -94.348920 0.430953 BFGS: 14 17:11:36 -94.361614 0.207551 BFGS: 15 17:11:36 -94.375109 0.332113 BFGS: 16 17:11:37 -94.384427 0.426858 BFGS: 17 17:11:37 -94.390313 0.274793 BFGS: 18 17:11:37 -94.393618 0.145176 BFGS: 19 17:11:37 -94.397013 0.200716 BFGS: 20 17:11:37 -94.402091 0.386310 BFGS: 21 17:11:37 -94.411258 0.588137 BFGS: 22 17:11:37 -94.421942 0.678067 BFGS: 23 17:11:37 -94.433077 0.696165 BFGS: 24 17:11:37 -94.444446 0.683743 BFGS: 25 17:11:37 -94.455871 0.660655 BFGS: 26 17:11:37 -94.467446 0.635274 BFGS: 27 17:11:37 -94.478790 0.610858 BFGS: 28 17:11:37 -94.490354 0.587839 BFGS: 29 17:11:37 -94.501541 0.566694 BFGS: 30 17:11:37 -94.513545 0.546316 BFGS: 31 17:11:37 -94.524562 0.527520 BFGS: 32 17:11:37 -94.536538 0.508715 BFGS: 33 17:11:37 -94.547400 0.490355 BFGS: 34 17:11:37 -94.558416 0.471737 BFGS: 35 17:11:37 -94.569272 0.453275 BFGS: 36 17:11:38 -94.580039 0.434456 BFGS: 37 17:11:38 -94.590606 0.415864 BFGS: 38 17:11:38 -94.601115 0.397298 BFGS: 39 17:11:39 -94.611587 0.379111 BFGS: 40 17:11:39 -94.622862 0.362794 BFGS: 41 17:11:39 -94.633330 0.358641 BFGS: 42 17:11:39 -94.643881 0.355060 BFGS: 43 17:11:40 -94.655360 0.351611 BFGS: 44 17:11:40 -94.666307 0.348006 BFGS: 45 17:11:40 -94.677417 0.345051 BFGS: 46 17:11:41 -94.690114 0.342369 BFGS: 47 17:11:41 -94.702676 0.340649 BFGS: 48 17:11:42 -94.715197 0.348099 BFGS: 49 17:11:42 -94.728167 0.373850 BFGS: 50 17:11:42 -94.741830 0.406014 BFGS: 51 17:11:43 -94.756133 0.443088 BFGS: 52 17:11:43 -94.771176 0.482718 BFGS: 53 17:11:44 -94.787144 0.528060 BFGS: 54 17:11:44 -94.803956 0.562413 BFGS: 55 17:11:45 -94.819068 0.579460 BFGS: 56 17:11:45 -94.834080 0.566244 BFGS: 57 17:11:45 -94.844350 0.511821 BFGS: 58 17:11:45 -94.852282 0.407996 BFGS: 59 17:11:46 -94.856654 0.240673 BFGS: 60 17:11:46 -94.859646 0.140971 BFGS: 61 17:11:47 -94.865596 0.137232 BFGS: 62 17:11:48 -94.868609 0.223022 BFGS: 63 17:11:48 -94.870906 0.264870 BFGS: 64 17:11:49 -94.872572 0.226448 BFGS: 65 17:11:49 -94.874331 0.149313 BFGS: 66 17:11:50 -94.876525 0.090155 BFGS: 67 17:11:50 -94.878622 0.083084 BFGS: 68 17:11:51 -94.881194 0.077848 BFGS: 69 17:11:51 -94.882705 0.076403 BFGS: 70 17:11:52 -94.883877 0.072442 BFGS: 71 17:11:52 -94.885610 0.070890 BFGS: 72 17:11:53 -94.888777 0.099333 BFGS: 73 17:11:54 -94.891869 0.118184 BFGS: 74 17:11:55 -94.896312 0.133003 BFGS: 75 17:11:55 -94.900357 0.154669 BFGS: 76 17:11:56 -94.904759 0.171947 BFGS: 77 17:11:57 -94.912116 0.217087 BFGS: 78 17:11:57 -94.917672 0.201700 BFGS: 79 17:11:58 -94.919156 0.205383 BFGS: 80 17:11:58 -94.926818 0.205606 BFGS: 81 17:11:59 -94.931129 0.182739 BFGS: 82 17:11:59 -94.934477 0.149488 BFGS: 83 17:12:00 -94.933385 0.098589 BFGS: 84 17:12:00 -94.939719 0.088824 BFGS: 85 17:12:00 -94.938222 0.084691 BFGS: 86 17:12:01 -94.943740 0.128806 BFGS: 87 17:12:01 -94.948173 0.177473 BFGS: 88 17:12:02 -94.952088 0.199304 BFGS: 89 17:12:02 -94.955110 0.203374 BFGS: 90 17:12:03 -94.954490 0.198353 BFGS: 91 17:12:03 -94.957060 0.190968 BFGS: 92 17:12:03 -94.959903 0.179455 BFGS: 93 17:12:03 -94.966105 0.167572 BFGS: 94 17:12:04 -94.965148 0.149221 BFGS: 95 17:12:04 -94.967538 0.131398 BFGS: 96 17:12:05 -94.969485 0.112457 BFGS: 97 17:12:05 -94.971161 0.090980 BFGS: 98 17:12:06 -94.972539 0.068511 BFGS: 99 17:12:07 -94.973347 0.048849 BFGS: 100 17:12:07 -94.974396 0.050216 BFGS: 101 17:12:08 -94.975034 0.057788 BFGS: 102 17:12:09 -94.975665 0.078535 BFGS: 103 17:12:09 -94.977837 0.114075 BFGS: 104 17:12:10 -94.980369 0.145065 BFGS: 105 17:12:11 -94.983646 0.141951 BFGS: 106 17:12:12 -94.986933 0.093616 BFGS: 107 17:12:12 -94.988940 0.092831 BFGS: 108 17:12:13 -94.991079 0.116919 BFGS: 109 17:12:13 -94.992678 0.144353 BFGS: 110 17:12:13 -94.994988 0.136154 BFGS: 111 17:12:14 -94.996550 0.086261 BFGS: 112 17:12:15 -94.997978 0.075102 BFGS: 113 17:12:16 -94.998661 0.070739 BFGS: 114 17:12:16 -94.998768 0.031526 BFGS: 115 17:12:17 -94.998824 0.021059 BFGS: 116 17:12:18 -94.998858 0.019381 BFGS: 117 17:12:19 -94.998929 0.027955 BFGS: 118 17:12:19 -94.999036 0.046445 BFGS: 119 17:12:20 -94.999261 0.072875 BFGS: 120 17:12:20 -94.999701 0.105074 BFGS: 121 17:12:21 -95.000545 0.136301 BFGS: 122 17:12:22 -95.002346 0.148721 BFGS: 123 17:12:22 -95.003284 0.140836 BFGS: 124 17:12:23 -95.002793 0.107700 BFGS: 125 17:12:24 -95.003096 0.053368 BFGS: 126 17:12:24 -95.003145 0.026553 BFGS: 127 17:12:25 -95.003159 0.006137 BFGS: 128 17:12:26 -95.003163 0.004701 BFGS: 129 17:12:26 -95.003166 0.004450 BFGS: 130 17:12:27 -95.003168 0.004288 BFGS: 131 17:12:28 -95.003171 0.004134 BFGS: 132 17:12:28 -95.003176 0.003954 BFGS: 133 17:12:29 -95.003186 0.004373 BFGS: 134 17:12:29 -95.003204 0.006129 BFGS: 135 17:12:30 -95.003233 0.007415 BFGS: 136 17:12:30 -95.003264 0.005585 BFGS: 137 17:12:30 -95.003280 0.002073 BFGS: 138 17:12:31 -95.003285 0.000765 BFGS: 139 17:12:31 -95.003286 0.000458 BFGS: 140 17:12:32 -95.003286 0.000459 BFGS: 141 17:12:32 -95.003287 0.000476 BFGS: 142 17:12:32 -95.003287 0.000507 BFGS: 143 17:12:33 -95.003288 0.000872 BFGS: 144 17:12:33 -95.003290 0.001459 BFGS: 145 17:12:34 -95.003292 0.002289 BFGS: 146 17:12:34 -95.003294 0.003196 BFGS: 147 17:12:35 -95.003296 0.003503 BFGS: 148 17:12:35 -95.003295 0.002396 BFGS: 149 17:12:35 -95.003293 0.000753 BFGS: 150 17:12:36 -95.003292 0.000060 BFGS: 151 17:12:36 -95.003292 0.000022 BFGS: 152 17:12:37 -95.003292 0.000005 BFGS: 153 17:12:37 -95.003292 0.000001 BFGS: 154 17:12:37 -95.003292 0.000000 BFGS: 155 17:12:38 -95.003292 0.000000 BFGS: 156 17:12:38 -95.003292 0.000000 BFGS: 157 17:12:39 -95.003292 0.000000 Minimization converged after 157 steps. Maximum force component: 3.96798782571342e-09 eV/Angstrom Maximum stress component: 1.2394831004359018e-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([9.77678143920236, 3.0531009403440463, 5.35218581560123]) forces = [[-1.22989298e-10 1.80511298e-10 -3.16484945e-09] [ 1.22989298e-10 -1.80511298e-10 -3.16484945e-09] [-1.22989298e-10 -1.80511298e-10 -3.16484945e-09] [ 1.22989298e-10 1.80511298e-10 -3.16484945e-09] [-9.87048484e-10 2.01152001e-10 -1.50545553e-09] [ 9.87048484e-10 -2.01152001e-10 -1.50545553e-09] [-9.87048484e-10 -2.01152001e-10 -1.50545553e-09] [ 9.87048484e-10 2.01152001e-10 -1.50545553e-09] [-2.97482645e-09 1.10519201e-09 -2.96897278e-09] [ 2.97482645e-09 -1.10519201e-09 -2.96897278e-09] [-2.97482645e-09 -1.10519201e-09 -2.96897278e-09] [ 2.97482645e-09 1.10519201e-09 -2.96897278e-09] [ 1.03852856e-09 -3.98459623e-10 3.67129407e-09] [-1.03852856e-09 3.98459623e-10 3.67129407e-09] [ 1.03852856e-09 3.98459623e-10 3.67129407e-09] [-1.03852856e-09 -3.98459623e-10 3.67129407e-09] [ 3.37003258e-09 -6.27756536e-10 3.96798783e-09] [-3.37003258e-09 6.27756536e-10 3.96798783e-09] [ 3.37003258e-09 6.27756536e-10 3.96798783e-09] [-3.37003258e-09 -6.27756536e-10 3.96798783e-09]] stress = [1.23948310e-10 4.02088440e-11 1.15684915e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.685684744310259 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0