element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_hR24_161_b_2b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5096154', '0.88993702', '0.89836743', '0.17880303', '0.014246693', '0.027952345', '0.31099809', '0.14509582', '0.74898663', '0.24108746', '0.95241279', '0.82496227', '0.99142029', '0.10876716'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O'] representative atom coordinates = [[0.65044098 0.18500269 0.36380572] [0.98374707 0.85035066 0.16134875] [0.30491716 0.40640817 0.64749563] [0.46705059 0.65029628 0.64171657]] spacegroup = 161 cell = [[9.5096, 0, 0], [-4.7548, 8.2355551798285, 0], [0, 0, 8.463]] ========================================= Step Time Energy fmax BFGS: 0 14:09:02 -330.456606 13.6144 BFGS: 1 14:09:02 -335.604045 4.4816 BFGS: 2 14:09:02 -337.918114 1.8829 BFGS: 3 14:09:02 -339.070577 1.9084 BFGS: 4 14:09:02 -339.438938 1.0328 BFGS: 5 14:09:03 -339.692358 0.2128 BFGS: 6 14:09:03 -339.719495 0.1716 BFGS: 7 14:09:03 -339.731814 0.0947 BFGS: 8 14:09:03 -339.732255 0.0880 BFGS: 9 14:09:03 -339.732757 0.0820 BFGS: 10 14:09:03 -339.733977 0.0856 BFGS: 11 14:09:03 -339.736879 0.1600 BFGS: 12 14:09:03 -339.741851 0.2215 BFGS: 13 14:09:03 -339.747091 0.2427 BFGS: 14 14:09:04 -339.752597 0.2403 BFGS: 15 14:09:04 -339.758165 0.2239 BFGS: 16 14:09:04 -339.763612 0.1994 BFGS: 17 14:09:05 -339.768825 0.1708 BFGS: 18 14:09:05 -339.773764 0.1409 BFGS: 19 14:09:05 -339.778444 0.1113 BFGS: 20 14:09:06 -339.782911 0.0939 BFGS: 21 14:09:06 -339.787226 0.0937 BFGS: 22 14:09:07 -339.791453 0.0938 BFGS: 23 14:09:07 -339.795644 0.0940 BFGS: 24 14:09:07 -339.799844 0.0943 BFGS: 25 14:09:07 -339.804087 0.0947 BFGS: 26 14:09:08 -339.808396 0.0952 BFGS: 27 14:09:08 -339.812786 0.0976 BFGS: 28 14:09:08 -339.817267 0.1093 BFGS: 29 14:09:09 -339.821843 0.1237 BFGS: 30 14:09:09 -339.826514 0.1368 BFGS: 31 14:09:09 -339.831280 0.1487 BFGS: 32 14:09:10 -339.836137 0.1595 BFGS: 33 14:09:10 -339.841082 0.1694 BFGS: 34 14:09:10 -339.846111 0.1783 BFGS: 35 14:09:10 -339.851219 0.1865 BFGS: 36 14:09:11 -339.856402 0.1939 BFGS: 37 14:09:11 -339.861655 0.2008 BFGS: 38 14:09:11 -339.866973 0.2070 BFGS: 39 14:09:12 -339.872353 0.2127 BFGS: 40 14:09:12 -339.877790 0.2180 BFGS: 41 14:09:13 -339.883281 0.2228 BFGS: 42 14:09:13 -339.888822 0.2272 BFGS: 43 14:09:13 -339.894410 0.2313 BFGS: 44 14:09:14 -339.900043 0.2350 BFGS: 45 14:09:14 -339.905716 0.2384 BFGS: 46 14:09:15 -339.911428 0.2416 BFGS: 47 14:09:15 -339.917177 0.2445 BFGS: 48 14:09:15 -339.922959 0.2471 BFGS: 49 14:09:16 -339.928772 0.2496 BFGS: 50 14:09:16 -339.934616 0.2518 BFGS: 51 14:09:16 -339.940487 0.2539 BFGS: 52 14:09:16 -339.946384 0.2558 BFGS: 53 14:09:17 -339.952305 0.2575 BFGS: 54 14:09:17 -339.958249 0.2590 BFGS: 55 14:09:18 -339.964214 0.2605 BFGS: 56 14:09:18 -339.970198 0.2617 BFGS: 57 14:09:18 -339.976201 0.2629 BFGS: 58 14:09:19 -339.982220 0.2639 BFGS: 59 14:09:19 -339.988254 0.2648 BFGS: 60 14:09:19 -339.994302 0.2655 BFGS: 61 14:09:20 -340.000363 0.2662 BFGS: 62 14:09:20 -340.006435 0.2668 BFGS: 63 14:09:21 -340.012518 0.2672 BFGS: 64 14:09:21 -340.018609 0.2676 BFGS: 65 14:09:21 -340.024708 0.2679 BFGS: 66 14:09:22 -340.030813 0.2680 BFGS: 67 14:09:22 -340.036923 0.2681 BFGS: 68 14:09:23 -340.043038 0.2681 BFGS: 69 14:09:24 -340.049155 0.2680 BFGS: 70 14:09:25 -340.055274 0.2679 BFGS: 71 14:09:25 -340.061394 0.2676 BFGS: 72 14:09:25 -340.067513 0.2673 BFGS: 73 14:09:25 -340.073629 0.2669 BFGS: 74 14:09:26 -340.079743 0.2664 BFGS: 75 14:09:26 -340.085853 0.2658 BFGS: 76 14:09:27 -340.091956 0.2652 BFGS: 77 14:09:27 -340.098054 0.2645 BFGS: 78 14:09:28 -340.104143 0.2637 BFGS: 79 14:09:29 -340.110223 0.2629 BFGS: 80 14:09:29 -340.116292 0.2620 BFGS: 81 14:09:29 -340.122350 0.2610 BFGS: 82 14:09:30 -340.128395 0.2599 BFGS: 83 14:09:30 -340.134426 0.2588 BFGS: 84 14:09:31 -340.140441 0.2576 BFGS: 85 14:09:31 -340.146439 0.2563 BFGS: 86 14:09:32 -340.152420 0.2550 BFGS: 87 14:09:32 -340.158380 0.2536 BFGS: 88 14:09:33 -340.164320 0.2522 BFGS: 89 14:09:33 -340.170238 0.2506 BFGS: 90 14:09:34 -340.176132 0.2490 BFGS: 91 14:09:34 -340.182001 0.2474 BFGS: 92 14:09:35 -340.187844 0.2456 BFGS: 93 14:09:35 -340.193659 0.2438 BFGS: 94 14:09:36 -340.199444 0.2420 BFGS: 95 14:09:36 -340.205198 0.2400 BFGS: 96 14:09:37 -340.210920 0.2380 BFGS: 97 14:09:37 -340.216607 0.2360 BFGS: 98 14:09:38 -340.222259 0.2338 BFGS: 99 14:09:38 -340.227874 0.2316 BFGS: 100 14:09:39 -340.233449 0.2293 BFGS: 101 14:09:39 -340.238984 0.2270 BFGS: 102 14:09:40 -340.244477 0.2245 BFGS: 103 14:09:40 -340.249925 0.2220 BFGS: 104 14:09:41 -340.255327 0.2195 BFGS: 105 14:09:41 -340.260680 0.2168 BFGS: 106 14:09:42 -340.265984 0.2141 BFGS: 107 14:09:42 -340.271236 0.2113 BFGS: 108 14:09:43 -340.276434 0.2084 BFGS: 109 14:09:43 -340.281576 0.2055 BFGS: 110 14:09:43 -340.286660 0.2024 BFGS: 111 14:09:44 -340.291683 0.1993 BFGS: 112 14:09:44 -340.296643 0.1961 BFGS: 113 14:09:45 -340.301538 0.1928 BFGS: 114 14:09:45 -340.306366 0.1894 BFGS: 115 14:09:46 -340.311123 0.1859 BFGS: 116 14:09:46 -340.315807 0.1824 BFGS: 117 14:09:47 -340.320416 0.1787 BFGS: 118 14:09:47 -340.324946 0.1749 BFGS: 119 14:09:47 -340.329395 0.1711 BFGS: 120 14:09:47 -340.333759 0.1671 BFGS: 121 14:09:47 -340.338035 0.1630 BFGS: 122 14:09:48 -340.342220 0.1588 BFGS: 123 14:09:48 -340.346311 0.1545 BFGS: 124 14:09:48 -340.350302 0.1501 BFGS: 125 14:09:48 -340.354191 0.1455 BFGS: 126 14:09:49 -340.357974 0.1408 BFGS: 127 14:09:49 -340.361645 0.1359 BFGS: 128 14:09:49 -340.365200 0.1309 BFGS: 129 14:09:49 -340.368634 0.1257 BFGS: 130 14:09:49 -340.371942 0.1204 BFGS: 131 14:09:49 -340.375117 0.1148 BFGS: 132 14:09:50 -340.378154 0.1090 BFGS: 133 14:09:50 -340.381056 0.1036 BFGS: 134 14:09:50 -340.383793 0.0977 BFGS: 135 14:09:51 -340.386394 0.0915 BFGS: 136 14:09:51 -340.388846 0.0853 BFGS: 137 14:09:52 -340.391135 0.0789 BFGS: 138 14:09:52 -340.393250 0.0723 BFGS: 139 14:09:53 -340.395179 0.0654 BFGS: 140 14:09:53 -340.396909 0.0580 BFGS: 141 14:09:54 -340.398424 0.0500 BFGS: 142 14:09:54 -340.399709 0.0411 BFGS: 143 14:09:54 -340.400745 0.0306 BFGS: 144 14:09:55 -340.401471 0.0197 BFGS: 145 14:09:55 -340.401882 0.0164 BFGS: 146 14:09:55 -340.402871 0.0157 BFGS: 147 14:09:56 -340.403399 0.0159 BFGS: 148 14:09:56 -340.403753 0.0156 BFGS: 149 14:09:57 -340.403960 0.0151 BFGS: 150 14:09:57 -340.404020 0.0155 BFGS: 151 14:09:58 -340.404032 0.0158 BFGS: 152 14:09:58 -340.404104 0.0175 BFGS: 153 14:09:58 -340.404200 0.0192 BFGS: 154 14:09:59 -340.404410 0.0266 BFGS: 155 14:09:59 -340.404682 0.0418 BFGS: 156 14:09:59 -340.404985 0.0503 BFGS: 157 14:10:00 -340.405345 0.0521 BFGS: 158 14:10:00 -340.405738 0.0496 BFGS: 159 14:10:01 -340.406382 0.0452 BFGS: 160 14:10:01 -340.407182 0.0403 BFGS: 161 14:10:01 -340.408114 0.0358 BFGS: 162 14:10:02 -340.409153 0.0326 BFGS: 163 14:10:02 -340.410348 0.0327 BFGS: 164 14:10:03 -340.411657 0.0331 BFGS: 165 14:10:03 -340.413005 0.0330 BFGS: 166 14:10:03 -340.414351 0.0320 BFGS: 167 14:10:04 -340.415670 0.0304 BFGS: 168 14:10:04 -340.416934 0.0283 BFGS: 169 14:10:05 -340.418120 0.0257 BFGS: 170 14:10:05 -340.419207 0.0227 BFGS: 171 14:10:05 -340.420179 0.0195 BFGS: 172 14:10:06 -340.421027 0.0160 BFGS: 173 14:10:06 -340.421743 0.0124 BFGS: 174 14:10:06 -340.422398 0.0090 BFGS: 175 14:10:07 -340.422875 0.0083 BFGS: 176 14:10:07 -340.423198 0.0074 BFGS: 177 14:10:08 -340.423414 0.0065 BFGS: 178 14:10:08 -340.423560 0.0055 BFGS: 179 14:10:09 -340.423664 0.0049 BFGS: 180 14:10:09 -340.423739 0.0038 BFGS: 181 14:10:09 -340.423782 0.0035 BFGS: 182 14:10:10 -340.423806 0.0039 BFGS: 183 14:10:10 -340.423872 0.0042 BFGS: 184 14:10:10 -340.423953 0.0050 BFGS: 185 14:10:11 -340.424145 0.0051 BFGS: 186 14:10:11 -340.424257 0.0058 BFGS: 187 14:10:11 -340.424395 0.0058 BFGS: 188 14:10:12 -340.424477 0.0060 BFGS: 189 14:10:12 -340.424537 0.0082 BFGS: 190 14:10:13 -340.424589 0.0041 BFGS: 191 14:10:13 -340.424613 0.0029 BFGS: 192 14:10:14 -340.424627 0.0036 BFGS: 193 14:10:14 -340.424665 0.0070 BFGS: 194 14:10:15 -340.424768 0.0158 BFGS: 195 14:10:15 -340.424969 0.0254 BFGS: 196 14:10:15 -340.425317 0.0336 BFGS: 197 14:10:16 -340.425893 0.0273 BFGS: 198 14:10:16 -340.426346 0.0114 BFGS: 199 14:10:16 -340.426465 0.0044 BFGS: 200 14:10:17 -340.426488 0.0021 BFGS: 201 14:10:17 -340.426492 0.0014 BFGS: 202 14:10:17 -340.426493 0.0012 BFGS: 203 14:10:17 -340.426494 0.0013 BFGS: 204 14:10:18 -340.426497 0.0017 BFGS: 205 14:10:18 -340.426499 0.0019 BFGS: 206 14:10:18 -340.426505 0.0036 BFGS: 207 14:10:19 -340.426517 0.0053 BFGS: 208 14:10:19 -340.426539 0.0068 BFGS: 209 14:10:19 -340.426564 0.0059 BFGS: 210 14:10:19 -340.426579 0.0026 BFGS: 211 14:10:20 -340.426582 0.0004 BFGS: 212 14:10:20 -340.426582 0.0000 BFGS: 213 14:10:20 -340.426582 0.0000 BFGS: 214 14:10:21 -340.426582 0.0000 BFGS: 215 14:10:21 -340.426582 0.0000 BFGS: 216 14:10:21 -340.426582 0.0000 BFGS: 217 14:10:22 -340.426582 0.0000 BFGS: 218 14:10:22 -340.426582 0.0000 BFGS: 219 14:10:22 -340.426582 0.0000 Minimization converged after 219 steps. Maximum force component: 3.2240238907680868e-09 eV/Angstrom Maximum stress component: 1.2390934721052665e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.63581346 0.16612054 0.36120224] [0.83387946 0.46969292 0.36120224] [0.53030708 0.36418654 0.36120224] [0.83387946 0.36418654 0.86120224] [0.53030708 0.16612054 0.86120224] [0.63581346 0.46969292 0.86120224] [0.30248013 0.49945388 0.69453557] [0.50054612 0.80302625 0.69453557] [0.19697375 0.69751987 0.69453557] [0.50054612 0.69751987 0.19453557] [0.19697375 0.49945388 0.19453557] [0.30248013 0.80302625 0.19453557] [0.9691468 0.83278721 0.0278689 ] [0.16721279 0.13635959 0.0278689 ] [0.86364041 0.0308532 0.0278689 ] [0.16721279 0.0308532 0.5278689 ] [0.86364041 0.83278721 0.5278689 ] [0.9691468 0.13635959 0.5278689 ] [0.96879892 0.83366015 0.17347366] [0.16633985 0.13513876 0.17347366] [0.86486124 0.03120108 0.17347366] [0.16633985 0.03120108 0.67347366] [0.86486124 0.83366015 0.67347366] [0.96879892 0.13513876 0.67347366] [0.63546558 0.16699349 0.50680699] [0.83300651 0.4684721 0.50680699] [0.5315279 0.36453442 0.50680699] [0.83300651 0.36453442 0.00680699] [0.5315279 0.16699349 0.00680699] [0.63546558 0.4684721 0.00680699] [0.30213225 0.50032682 0.84014032] [0.49967318 0.80180543 0.84014032] [0.19819457 0.69786775 0.84014032] [0.49967318 0.69786775 0.34014032] [0.19819457 0.50032682 0.34014032] [0.30213225 0.80180543 0.34014032] [0.27998787 0.37477592 0.65214677] [0.62522408 0.90521195 0.65214677] [0.09478805 0.72001213 0.65214677] [0.62522408 0.72001213 0.15214677] [0.09478805 0.37477592 0.15214677] [0.27998787 0.90521195 0.15214677] [0.94665454 0.70810925 0.9854801 ] [0.29189075 0.23854529 0.9854801 ] [0.76145471 0.05334546 0.9854801 ] [0.29189075 0.05334546 0.4854801 ] [0.76145471 0.70810925 0.4854801 ] [0.94665454 0.23854529 0.4854801 ] [0.6133212 0.04144258 0.31881343] [0.95855742 0.57187862 0.31881343] [0.42812138 0.3866788 0.31881343] [0.95855742 0.3866788 0.81881343] [0.42812138 0.04144258 0.81881343] [0.6133212 0.57187862 0.81881343] [0.46440891 0.63699576 0.62754401] [0.36300424 0.82741316 0.62754401] [0.17258684 0.53559109 0.62754401] [0.36300424 0.53559109 0.12754401] [0.17258684 0.63699576 0.12754401] [0.46440891 0.82741316 0.12754401] [0.13107558 0.97032909 0.96087734] [0.02967091 0.16074649 0.96087734] [0.83925351 0.86892442 0.96087734] [0.02967091 0.86892442 0.46087734] [0.83925351 0.97032909 0.46087734] [0.13107558 0.16074649 0.46087734] [0.79774225 0.30366242 0.29421068] [0.69633758 0.49407982 0.29421068] [0.50592018 0.20225775 0.29421068] [0.69633758 0.20225775 0.79421068] [0.50592018 0.30366242 0.79421068] [0.79774225 0.49407982 0.79421068]] cellpar = Cell([[9.088200783050677, 4.368446339895382e-18, -9.45775946631694e-17], [-4.544100391525339, 7.870612752815545, -1.1008735389021192e-16], [-8.602437656746222e-17, 1.5345932744019172e-15, 7.538249824559202]]) forces = [[ 3.25792526e-11 3.22402389e-09 -1.82417844e-09] [-2.80837622e-09 -1.58379748e-09 -1.82417844e-09] [ 2.77579697e-09 -1.64022641e-09 -1.82417844e-09] [-2.77579697e-09 -1.64022641e-09 -1.82417844e-09] [-3.25792526e-11 3.22402389e-09 -1.82417844e-09] [ 2.80837622e-09 -1.58379748e-09 -1.82417844e-09] [ 3.25792526e-11 3.22402389e-09 -1.82417844e-09] [-2.80837622e-09 -1.58379748e-09 -1.82417844e-09] [ 2.77579697e-09 -1.64022641e-09 -1.82417844e-09] [-2.77579697e-09 -1.64022641e-09 -1.82417844e-09] [-3.25792526e-11 3.22402389e-09 -1.82417844e-09] [ 2.80837622e-09 -1.58379748e-09 -1.82417844e-09] [ 3.25792526e-11 3.22402389e-09 -1.82417844e-09] [-2.80837622e-09 -1.58379748e-09 -1.82417844e-09] [ 2.77579697e-09 -1.64022641e-09 -1.82417844e-09] [-2.77579697e-09 -1.64022641e-09 -1.82417844e-09] [-3.25792526e-11 3.22402389e-09 -1.82417844e-09] [ 2.80837622e-09 -1.58379748e-09 -1.82417844e-09] [-5.82707542e-10 5.01522663e-10 -3.59187804e-10] [-1.42977595e-10 -7.55400866e-10 -3.59187804e-10] [ 7.25685138e-10 2.53878203e-10 -3.59187804e-10] [-7.25685138e-10 2.53878203e-10 -3.59187804e-10] [ 5.82707542e-10 5.01522663e-10 -3.59187804e-10] [ 1.42977595e-10 -7.55400866e-10 -3.59187804e-10] [-5.82707542e-10 5.01522663e-10 -3.59187804e-10] [-1.42977595e-10 -7.55400866e-10 -3.59187804e-10] [ 7.25685138e-10 2.53878203e-10 -3.59187804e-10] [-7.25685138e-10 2.53878203e-10 -3.59187804e-10] [ 5.82707542e-10 5.01522663e-10 -3.59187804e-10] [ 1.42977595e-10 -7.55400866e-10 -3.59187804e-10] [-5.82707542e-10 5.01522663e-10 -3.59187804e-10] [-1.42977595e-10 -7.55400866e-10 -3.59187804e-10] [ 7.25685138e-10 2.53878203e-10 -3.59187804e-10] [-7.25685138e-10 2.53878203e-10 -3.59187804e-10] [ 5.82707542e-10 5.01522663e-10 -3.59187804e-10] [ 1.42977595e-10 -7.55400866e-10 -3.59187804e-10] [-6.34171043e-10 -5.49051567e-10 1.31997650e-10] [ 7.92578127e-10 -2.74682450e-10 1.31997650e-10] [-1.58407084e-10 8.23734017e-10 1.31997650e-10] [ 1.58407084e-10 8.23734017e-10 1.31997650e-10] [ 6.34171043e-10 -5.49051567e-10 1.31997650e-10] [-7.92578127e-10 -2.74682450e-10 1.31997650e-10] [-6.34171043e-10 -5.49051567e-10 1.31997650e-10] [ 7.92578127e-10 -2.74682450e-10 1.31997650e-10] [-1.58407084e-10 8.23734017e-10 1.31997650e-10] [ 1.58407084e-10 8.23734017e-10 1.31997650e-10] [ 6.34171043e-10 -5.49051567e-10 1.31997650e-10] [-7.92578127e-10 -2.74682450e-10 1.31997650e-10] [-6.34171043e-10 -5.49051567e-10 1.31997650e-10] [ 7.92578127e-10 -2.74682450e-10 1.31997650e-10] [-1.58407084e-10 8.23734017e-10 1.31997650e-10] [ 1.58407084e-10 8.23734017e-10 1.31997650e-10] [ 6.34171043e-10 -5.49051567e-10 1.31997650e-10] [-7.92578127e-10 -2.74682450e-10 1.31997650e-10] [-7.08921252e-10 9.07575654e-10 2.05137120e-09] [-4.31522946e-10 -1.06773164e-09 2.05137120e-09] [ 1.14044420e-09 1.60155987e-10 2.05137120e-09] [-1.14044420e-09 1.60155987e-10 2.05137120e-09] [ 7.08921252e-10 9.07575654e-10 2.05137120e-09] [ 4.31522946e-10 -1.06773164e-09 2.05137120e-09] [-7.08921252e-10 9.07575654e-10 2.05137120e-09] [-4.31522946e-10 -1.06773164e-09 2.05137120e-09] [ 1.14044420e-09 1.60155987e-10 2.05137120e-09] [-1.14044420e-09 1.60155987e-10 2.05137120e-09] [ 7.08921252e-10 9.07575654e-10 2.05137120e-09] [ 4.31522946e-10 -1.06773164e-09 2.05137120e-09] [-7.08921252e-10 9.07575654e-10 2.05137120e-09] [-4.31522946e-10 -1.06773164e-09 2.05137120e-09] [ 1.14044420e-09 1.60155987e-10 2.05137120e-09] [-1.14044420e-09 1.60155987e-10 2.05137120e-09] [ 7.08921252e-10 9.07575654e-10 2.05137120e-09] [ 4.31522946e-10 -1.06773164e-09 2.05137120e-09]] stress = [ 1.23909347e-10 1.23909347e-10 6.05782124e-11 -1.11082307e-26 6.51493692e-27 3.70762137e-26] energy per atom = -4.674317572008432 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0