element(s): ['C', 'O'] AFLOW prototype label: A3B2_oP40_62_a3cd_2cd Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.417', '1.2462801', '0.51390036', '0.13628734', '0.80212272', '0.21390477', '0.98674734', '0.28897058', '0.17535903', '0.065214086', '0.63088854', '0.35818367', '0.34940152', '0.42404466', '0.50336923', '0.68694013', '0.35423683', '0.5064851', '0.85993584'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.13628734 0.25 0.80212272] [0.21390477 0.25 0.98674734] [0.28897058 0.25 0.17535903] [0.42404466 0.50336923 0.68694013] [0.06521409 0.25 0.63088854] [0.35818367 0.25 0.34940152] [0.35423683 0.5064851 0.85993584]] spacegroup = 62 cell = [[10.417, 0, 0], [0, 12.9825, 0], [0, 0, 5.3533]] ========================================= Step Time Energy fmax BFGS: 0 18:28:26 -204.120686 36.2009 BFGS: 1 18:28:26 -229.447455 22.2242 BFGS: 2 18:28:26 -240.661147 4.1759 BFGS: 3 18:28:26 -241.681322 3.9465 BFGS: 4 18:28:26 -243.620381 5.8498 BFGS: 5 18:28:26 -244.362760 3.9096 BFGS: 6 18:28:26 -244.110808 4.7761 BFGS: 7 18:28:26 -244.558160 1.5917 BFGS: 8 18:28:26 -244.631862 1.6431 BFGS: 9 18:28:26 -244.655561 0.2831 BFGS: 10 18:28:26 -244.656123 0.4388 BFGS: 11 18:28:26 -244.657862 0.1035 BFGS: 12 18:28:26 -244.658394 0.1035 BFGS: 13 18:28:26 -244.660701 0.1035 BFGS: 14 18:28:26 -244.665760 0.2095 BFGS: 15 18:28:26 -244.672574 0.1668 BFGS: 16 18:28:26 -244.679202 0.1859 BFGS: 17 18:28:26 -244.685624 0.1674 BFGS: 18 18:28:26 -244.691583 0.1499 BFGS: 19 18:28:26 -244.696939 0.1266 BFGS: 20 18:28:26 -244.702098 0.1299 BFGS: 21 18:28:26 -244.707365 0.1398 BFGS: 22 18:28:26 -244.712989 0.1483 BFGS: 23 18:28:26 -244.719000 0.1574 BFGS: 24 18:28:26 -244.725391 0.1687 BFGS: 25 18:28:26 -244.732117 0.1797 BFGS: 26 18:28:27 -244.739134 0.1944 BFGS: 27 18:28:27 -244.746401 0.2069 BFGS: 28 18:28:27 -244.753884 0.2177 BFGS: 29 18:28:27 -244.761552 0.2271 BFGS: 30 18:28:27 -244.769383 0.2353 BFGS: 31 18:28:27 -244.777355 0.2425 BFGS: 32 18:28:27 -244.785451 0.2489 BFGS: 33 18:28:27 -244.793657 0.2547 BFGS: 34 18:28:27 -244.801960 0.2598 BFGS: 35 18:28:27 -244.810347 0.2643 BFGS: 36 18:28:27 -244.818810 0.2684 BFGS: 37 18:28:27 -244.827339 0.2719 BFGS: 38 18:28:27 -244.835925 0.2751 BFGS: 39 18:28:27 -244.844561 0.2779 BFGS: 40 18:28:27 -244.853238 0.2804 BFGS: 41 18:28:27 -244.861949 0.2825 BFGS: 42 18:28:27 -244.870688 0.2842 BFGS: 43 18:28:27 -244.879447 0.2857 BFGS: 44 18:28:27 -244.888219 0.2869 BFGS: 45 18:28:27 -244.896998 0.2878 BFGS: 46 18:28:27 -244.905777 0.2885 BFGS: 47 18:28:27 -244.914549 0.2889 BFGS: 48 18:28:27 -244.923308 0.2890 BFGS: 49 18:28:27 -244.932047 0.2889 BFGS: 50 18:28:27 -244.940760 0.2886 BFGS: 51 18:28:27 -244.949439 0.2880 BFGS: 52 18:28:27 -244.958079 0.2872 BFGS: 53 18:28:27 -244.966672 0.2862 BFGS: 54 18:28:28 -244.975211 0.2849 BFGS: 55 18:28:28 -244.983689 0.2834 BFGS: 56 18:28:28 -244.992099 0.2816 BFGS: 57 18:28:28 -245.000435 0.2797 BFGS: 58 18:28:28 -245.008687 0.2774 BFGS: 59 18:28:28 -245.016850 0.2750 BFGS: 60 18:28:28 -245.024915 0.2723 BFGS: 61 18:28:28 -245.032875 0.2694 BFGS: 62 18:28:28 -245.040721 0.2662 BFGS: 63 18:28:28 -245.048445 0.2627 BFGS: 64 18:28:28 -245.056038 0.2590 BFGS: 65 18:28:28 -245.063493 0.2550 BFGS: 66 18:28:28 -245.070801 0.2508 BFGS: 67 18:28:28 -245.077952 0.2462 BFGS: 68 18:28:28 -245.084937 0.2414 BFGS: 69 18:28:28 -245.091746 0.2362 BFGS: 70 18:28:28 -245.098371 0.2308 BFGS: 71 18:28:28 -245.104800 0.2249 BFGS: 72 18:28:28 -245.111025 0.2188 BFGS: 73 18:28:28 -245.117034 0.2122 BFGS: 74 18:28:28 -245.122816 0.2053 BFGS: 75 18:28:28 -245.128362 0.1979 BFGS: 76 18:28:28 -245.133659 0.1901 BFGS: 77 18:28:28 -245.138696 0.1818 BFGS: 78 18:28:28 -245.143463 0.1730 BFGS: 79 18:28:29 -245.147947 0.1636 BFGS: 80 18:28:29 -245.152136 0.1536 BFGS: 81 18:28:29 -245.156020 0.1429 BFGS: 82 18:28:29 -245.159588 0.1314 BFGS: 83 18:28:29 -245.162830 0.1191 BFGS: 84 18:28:29 -245.165737 0.1057 BFGS: 85 18:28:29 -245.168305 0.0911 BFGS: 86 18:28:29 -245.170535 0.0750 BFGS: 87 18:28:29 -245.172444 0.0572 BFGS: 88 18:28:29 -245.174072 0.0482 BFGS: 89 18:28:29 -245.175548 0.0607 BFGS: 90 18:28:29 -245.177200 0.0748 BFGS: 91 18:28:29 -245.179433 0.0887 BFGS: 92 18:28:29 -245.184079 0.1392 BFGS: 93 18:28:29 -245.188327 0.1593 BFGS: 94 18:28:29 -245.191475 0.1482 BFGS: 95 18:28:29 -245.194633 0.1196 BFGS: 96 18:28:29 -245.198313 0.0814 BFGS: 97 18:28:29 -245.201514 0.0989 BFGS: 98 18:28:29 -245.205018 0.0896 BFGS: 99 18:28:30 -245.207186 0.0690 BFGS: 100 18:28:30 -245.208937 0.0511 BFGS: 101 18:28:30 -245.210378 0.0460 BFGS: 102 18:28:30 -245.211528 0.0428 BFGS: 103 18:28:30 -245.212391 0.0409 BFGS: 104 18:28:30 -245.212976 0.0405 BFGS: 105 18:28:30 -245.213332 0.0390 BFGS: 106 18:28:30 -245.213572 0.0367 BFGS: 107 18:28:30 -245.214635 0.0368 BFGS: 108 18:28:30 -245.216276 0.0597 BFGS: 109 18:28:30 -245.219520 0.1199 BFGS: 110 18:28:30 -245.223766 0.1668 BFGS: 111 18:28:30 -245.228593 0.1865 BFGS: 112 18:28:30 -245.233974 0.1828 BFGS: 113 18:28:30 -245.238207 0.1661 BFGS: 114 18:28:30 -245.241570 0.1456 BFGS: 115 18:28:30 -245.244250 0.1245 BFGS: 116 18:28:30 -245.246386 0.1038 BFGS: 117 18:28:30 -245.248067 0.0836 BFGS: 118 18:28:30 -245.249351 0.0638 BFGS: 119 18:28:30 -245.250276 0.0446 BFGS: 120 18:28:31 -245.250876 0.0268 BFGS: 121 18:28:31 -245.251203 0.0328 BFGS: 122 18:28:31 -245.251365 0.0371 BFGS: 123 18:28:31 -245.251942 0.0463 BFGS: 124 18:28:31 -245.252830 0.0537 BFGS: 125 18:28:31 -245.254163 0.0586 BFGS: 126 18:28:31 -245.256001 0.0669 BFGS: 127 18:28:31 -245.258336 0.0731 BFGS: 128 18:28:31 -245.261087 0.0759 BFGS: 129 18:28:31 -245.264079 0.0743 BFGS: 130 18:28:31 -245.266625 0.0728 BFGS: 131 18:28:31 -245.268663 0.0654 BFGS: 132 18:28:31 -245.270409 0.0501 BFGS: 133 18:28:31 -245.271578 0.0410 BFGS: 134 18:28:31 -245.272265 0.0248 BFGS: 135 18:28:31 -245.272563 0.0181 BFGS: 136 18:28:31 -245.272752 0.0216 BFGS: 137 18:28:31 -245.273036 0.0256 BFGS: 138 18:28:31 -245.273576 0.0369 BFGS: 139 18:28:31 -245.274339 0.0463 BFGS: 140 18:28:31 -245.275432 0.0533 BFGS: 141 18:28:32 -245.276977 0.0555 BFGS: 142 18:28:32 -245.278708 0.0508 BFGS: 143 18:28:32 -245.280056 0.0421 BFGS: 144 18:28:32 -245.281000 0.0334 BFGS: 145 18:28:32 -245.281421 0.0216 BFGS: 146 18:28:32 -245.281624 0.0195 BFGS: 147 18:28:32 -245.281785 0.0127 BFGS: 148 18:28:32 -245.281861 0.0142 BFGS: 149 18:28:32 -245.281925 0.0142 BFGS: 150 18:28:32 -245.281998 0.0144 BFGS: 151 18:28:32 -245.282137 0.0170 BFGS: 152 18:28:32 -245.282416 0.0238 BFGS: 153 18:28:32 -245.282980 0.0314 BFGS: 154 18:28:32 -245.283845 0.0368 BFGS: 155 18:28:32 -245.284792 0.0444 BFGS: 156 18:28:32 -245.285728 0.0419 BFGS: 157 18:28:32 -245.286334 0.0195 BFGS: 158 18:28:32 -245.286402 0.0077 BFGS: 159 18:28:32 -245.286417 0.0057 BFGS: 160 18:28:32 -245.286419 0.0053 BFGS: 161 18:28:32 -245.286421 0.0050 BFGS: 162 18:28:33 -245.286423 0.0050 BFGS: 163 18:28:33 -245.286429 0.0055 BFGS: 164 18:28:33 -245.286443 0.0062 BFGS: 165 18:28:33 -245.286481 0.0081 BFGS: 166 18:28:33 -245.286576 0.0115 BFGS: 167 18:28:33 -245.286748 0.0149 BFGS: 168 18:28:33 -245.286975 0.0173 BFGS: 169 18:28:33 -245.287256 0.0185 BFGS: 170 18:28:33 -245.287579 0.0181 BFGS: 171 18:28:33 -245.287867 0.0163 BFGS: 172 18:28:33 -245.288108 0.0132 BFGS: 173 18:28:33 -245.288287 0.0109 BFGS: 174 18:28:33 -245.288385 0.0064 BFGS: 175 18:28:33 -245.288398 0.0036 BFGS: 176 18:28:33 -245.288402 0.0034 BFGS: 177 18:28:33 -245.288407 0.0037 BFGS: 178 18:28:33 -245.288413 0.0051 BFGS: 179 18:28:33 -245.288430 0.0077 BFGS: 180 18:28:33 -245.288471 0.0119 BFGS: 181 18:28:33 -245.288578 0.0184 BFGS: 182 18:28:33 -245.288839 0.0277 BFGS: 183 18:28:33 -245.289175 0.0326 BFGS: 184 18:28:34 -245.289477 0.0341 BFGS: 185 18:28:34 -245.289767 0.0342 BFGS: 186 18:28:34 -245.290047 0.0335 BFGS: 187 18:28:34 -245.290314 0.0322 BFGS: 188 18:28:34 -245.290564 0.0307 BFGS: 189 18:28:34 -245.290790 0.0290 BFGS: 190 18:28:34 -245.290995 0.0271 BFGS: 191 18:28:34 -245.291180 0.0251 BFGS: 192 18:28:34 -245.291343 0.0230 BFGS: 193 18:28:34 -245.291486 0.0208 BFGS: 194 18:28:34 -245.291608 0.0184 BFGS: 195 18:28:34 -245.291710 0.0160 BFGS: 196 18:28:34 -245.291791 0.0134 BFGS: 197 18:28:34 -245.291852 0.0106 BFGS: 198 18:28:34 -245.291892 0.0075 BFGS: 199 18:28:34 -245.291911 0.0038 BFGS: 200 18:28:34 -245.291913 0.0014 BFGS: 201 18:28:34 -245.291913 0.0009 BFGS: 202 18:28:34 -245.291913 0.0002 BFGS: 203 18:28:34 -245.291913 0.0002 BFGS: 204 18:28:34 -245.291913 0.0000 BFGS: 205 18:28:34 -245.291913 0.0000 BFGS: 206 18:28:35 -245.291913 0.0000 BFGS: 207 18:28:35 -245.291913 0.0000 BFGS: 208 18:28:35 -245.291913 0.0000 BFGS: 209 18:28:35 -245.291913 0.0000 BFGS: 210 18:28:35 -245.291913 0.0000 BFGS: 211 18:28:35 -245.291913 0.0000 BFGS: 212 18:28:35 -245.291913 0.0000 BFGS: 213 18:28:35 -245.291913 0.0000 BFGS: 214 18:28:35 -245.291913 0.0000 BFGS: 215 18:28:35 -245.291913 0.0000 BFGS: 216 18:28:35 -245.291913 0.0000 BFGS: 217 18:28:35 -245.291913 0.0000 BFGS: 218 18:28:35 -245.291913 0.0000 BFGS: 219 18:28:35 -245.291913 0.0000 BFGS: 220 18:28:35 -245.291913 0.0000 BFGS: 221 18:28:35 -245.291913 0.0000 BFGS: 222 18:28:35 -245.291913 0.0000 Minimization converged after 222 steps. Maximum force component: 6.963135925230421e-09 eV/Angstrom Maximum stress component: 5.939445162259126e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0. ] [0.5 0. 0.5 ] [0. 0.5 0. ] [0.5 0.5 0.5 ] [0.15468665 0.25 0.78544755] [0.34531335 0.75 0.28544755] [0.84531335 0.75 0.21455245] [0.65468665 0.25 0.71455245] [0.23797931 0.25 0.99516768] [0.26202069 0.75 0.49516768] [0.76202069 0.75 0.00483232] [0.73797931 0.25 0.50483232] [0.32121174 0.25 0.20499981] [0.17878826 0.75 0.70499981] [0.67878826 0.75 0.79500019] [0.82121174 0.25 0.29500019] [0.41665055 0.49781817 0.70959567] [0.08334945 0.50218183 0.20959567] [0.58334945 0.99781817 0.29040433] [0.91665055 0.00218183 0.79040433] [0.58334945 0.50218183 0.29040433] [0.91665055 0.49781817 0.79040433] [0.41665055 0.00218183 0.70959567] [0.08334945 0.99781817 0.20959567] [0.07848624 0.25 0.59676842] [0.42151376 0.75 0.09676842] [0.92151376 0.75 0.40323158] [0.57848624 0.25 0.90323158] [0.39649245 0.25 0.39481292] [0.10350755 0.75 0.89481292] [0.60350755 0.75 0.60518708] [0.89649245 0.25 0.10518708] [0.34090532 0.49600208 0.89880547] [0.15909468 0.50399792 0.39880547] [0.65909468 0.99600208 0.10119453] [0.84090532 0.00399792 0.60119453] [0.65909468 0.50399792 0.10119453] [0.84090532 0.49600208 0.60119453] [0.34090532 0.00399792 0.89880547] [0.15909468 0.99600208 0.39880547]] cellpar = Cell([[9.481081853813304, 8.264455438578204e-36, 0.0], [6.506423899016951e-35, 11.183936348796307, 0.0], [0.0, 0.0, 5.352791901515828]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.95704345e-09 -1.44548989e-25 3.20535774e-09] [-1.95704345e-09 2.16823484e-25 3.20535774e-09] [-1.95704345e-09 1.44548989e-25 -3.20535774e-09] [ 1.95704345e-09 -7.22744947e-26 -3.20535774e-09] [ 7.04216233e-10 -1.80686237e-26 -3.59266376e-10] [-7.04216233e-10 -6.13850166e-46 -3.59266376e-10] [-7.04216233e-10 1.80686237e-26 3.59266376e-10] [ 7.04216233e-10 -3.61372473e-26 3.59266376e-10] [-2.62303433e-09 -2.28644269e-45 -2.95822359e-09] [ 2.62303433e-09 2.28644269e-45 -2.95822359e-09] [ 2.62303433e-09 2.28644269e-45 2.95822359e-09] [-2.62303433e-09 -2.28644269e-45 2.95822359e-09] [ 3.89823492e-10 -7.87896629e-10 2.23021268e-09] [-3.89823492e-10 7.87896629e-10 2.23021268e-09] [-3.89823492e-10 -7.87896629e-10 -2.23021268e-09] [ 3.89823492e-10 7.87896629e-10 -2.23021268e-09] [-3.89823492e-10 7.87896629e-10 -2.23021268e-09] [ 3.89823492e-10 -7.87896629e-10 -2.23021268e-09] [ 3.89823492e-10 7.87896629e-10 2.23021268e-09] [-3.89823492e-10 -7.87896629e-10 2.23021268e-09] [-5.05941628e-09 -7.22744947e-26 -6.41203458e-09] [ 5.05941628e-09 7.22744947e-26 -6.41203458e-09] [ 5.05941628e-09 7.22744947e-26 6.41203458e-09] [-5.05941628e-09 -7.22744947e-26 6.41203458e-09] [ 4.93440007e-09 4.30121057e-45 6.96313593e-09] [-4.93440007e-09 -4.30121057e-45 6.96313593e-09] [-4.93440007e-09 -4.30121057e-45 -6.96313593e-09] [ 4.93440007e-09 4.30121057e-45 -6.96313593e-09] [ 2.16689803e-09 5.34316780e-12 -4.27631242e-09] [-2.16689803e-09 -5.34316780e-12 -4.27631242e-09] [-2.16689803e-09 5.34316780e-12 4.27631242e-09] [ 2.16689803e-09 -5.34316780e-12 4.27631242e-09] [-2.16689803e-09 -5.34316780e-12 4.27631242e-09] [ 2.16689803e-09 5.34316780e-12 4.27631242e-09] [ 2.16689803e-09 -5.34316780e-12 -4.27631242e-09] [-2.16689803e-09 5.34316780e-12 -4.27631242e-09]] stress = [-3.26724689e-11 -3.86503559e-12 -5.93944516e-11 0.00000000e+00 0.00000000e+00 -6.09449597e-29] energy per atom = -6.0245235676566296 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0