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 15:29:35 -204.120686 36.200932 BFGS: 1 15:29:35 -229.447455 22.224164 BFGS: 2 15:29:36 -240.661147 4.175855 BFGS: 3 15:29:36 -241.681322 3.946531 BFGS: 4 15:29:36 -243.620381 5.849810 BFGS: 5 15:29:36 -244.362760 3.909575 BFGS: 6 15:29:36 -244.110808 4.776053 BFGS: 7 15:29:36 -244.558160 1.591737 BFGS: 8 15:29:36 -244.631862 1.643107 BFGS: 9 15:29:36 -244.655561 0.283117 BFGS: 10 15:29:36 -244.656123 0.438841 BFGS: 11 15:29:36 -244.657862 0.103477 BFGS: 12 15:29:36 -244.658394 0.103483 BFGS: 13 15:29:36 -244.660701 0.103466 BFGS: 14 15:29:36 -244.665760 0.209488 BFGS: 15 15:29:36 -244.672574 0.166813 BFGS: 16 15:29:36 -244.679202 0.185924 BFGS: 17 15:29:36 -244.685624 0.167421 BFGS: 18 15:29:36 -244.691583 0.149929 BFGS: 19 15:29:37 -244.696939 0.126630 BFGS: 20 15:29:37 -244.702098 0.129862 BFGS: 21 15:29:37 -244.707365 0.139808 BFGS: 22 15:29:37 -244.712989 0.148284 BFGS: 23 15:29:37 -244.719000 0.157387 BFGS: 24 15:29:37 -244.725391 0.168671 BFGS: 25 15:29:38 -244.732117 0.179745 BFGS: 26 15:29:38 -244.739134 0.194448 BFGS: 27 15:29:38 -244.746401 0.206943 BFGS: 28 15:29:38 -244.753884 0.217700 BFGS: 29 15:29:39 -244.761552 0.227059 BFGS: 30 15:29:39 -244.769383 0.235270 BFGS: 31 15:29:39 -244.777355 0.242519 BFGS: 32 15:29:39 -244.785451 0.248948 BFGS: 33 15:29:39 -244.793657 0.254668 BFGS: 34 15:29:40 -244.801960 0.259766 BFGS: 35 15:29:40 -244.810347 0.264309 BFGS: 36 15:29:40 -244.818810 0.268355 BFGS: 37 15:29:40 -244.827339 0.271949 BFGS: 38 15:29:41 -244.835925 0.275127 BFGS: 39 15:29:41 -244.844561 0.277922 BFGS: 40 15:29:41 -244.853238 0.280359 BFGS: 41 15:29:41 -244.861949 0.282460 BFGS: 42 15:29:41 -244.870688 0.284245 BFGS: 43 15:29:41 -244.879447 0.285729 BFGS: 44 15:29:41 -244.888219 0.286925 BFGS: 45 15:29:41 -244.896998 0.287845 BFGS: 46 15:29:41 -244.905777 0.288499 BFGS: 47 15:29:42 -244.914549 0.288895 BFGS: 48 15:29:42 -244.923308 0.289040 BFGS: 49 15:29:42 -244.932047 0.288939 BFGS: 50 15:29:42 -244.940760 0.288598 BFGS: 51 15:29:42 -244.949439 0.288019 BFGS: 52 15:29:42 -244.958079 0.287205 BFGS: 53 15:29:42 -244.966672 0.286159 BFGS: 54 15:29:42 -244.975211 0.284880 BFGS: 55 15:29:42 -244.983689 0.283370 BFGS: 56 15:29:42 -244.992099 0.281627 BFGS: 57 15:29:42 -245.000435 0.279651 BFGS: 58 15:29:42 -245.008687 0.277440 BFGS: 59 15:29:42 -245.016850 0.274990 BFGS: 60 15:29:42 -245.024915 0.272298 BFGS: 61 15:29:42 -245.032875 0.269360 BFGS: 62 15:29:42 -245.040721 0.266171 BFGS: 63 15:29:42 -245.048445 0.262726 BFGS: 64 15:29:43 -245.056038 0.259018 BFGS: 65 15:29:43 -245.063493 0.255039 BFGS: 66 15:29:43 -245.070801 0.250782 BFGS: 67 15:29:43 -245.077952 0.246236 BFGS: 68 15:29:43 -245.084937 0.241392 BFGS: 69 15:29:44 -245.091746 0.236238 BFGS: 70 15:29:44 -245.098371 0.230760 BFGS: 71 15:29:44 -245.104800 0.224943 BFGS: 72 15:29:44 -245.111025 0.218772 BFGS: 73 15:29:44 -245.117034 0.212226 BFGS: 74 15:29:44 -245.122816 0.205285 BFGS: 75 15:29:44 -245.128362 0.197922 BFGS: 76 15:29:45 -245.133659 0.190111 BFGS: 77 15:29:45 -245.138696 0.181817 BFGS: 78 15:29:45 -245.143463 0.173002 BFGS: 79 15:29:45 -245.147947 0.163619 BFGS: 80 15:29:45 -245.152136 0.153611 BFGS: 81 15:29:45 -245.156020 0.142912 BFGS: 82 15:29:45 -245.159588 0.131434 BFGS: 83 15:29:45 -245.162830 0.119069 BFGS: 84 15:29:45 -245.165737 0.105674 BFGS: 85 15:29:45 -245.168305 0.091063 BFGS: 86 15:29:45 -245.170535 0.074988 BFGS: 87 15:29:45 -245.172444 0.057179 BFGS: 88 15:29:45 -245.174072 0.048241 BFGS: 89 15:29:45 -245.175548 0.060665 BFGS: 90 15:29:45 -245.177200 0.074830 BFGS: 91 15:29:46 -245.179433 0.088727 BFGS: 92 15:29:46 -245.184079 0.139181 BFGS: 93 15:29:46 -245.188327 0.159285 BFGS: 94 15:29:46 -245.191475 0.148225 BFGS: 95 15:29:46 -245.194633 0.119575 BFGS: 96 15:29:46 -245.198313 0.081438 BFGS: 97 15:29:46 -245.201514 0.098884 BFGS: 98 15:29:46 -245.205018 0.089616 BFGS: 99 15:29:46 -245.207186 0.069030 BFGS: 100 15:29:46 -245.208937 0.051085 BFGS: 101 15:29:47 -245.210378 0.045950 BFGS: 102 15:29:47 -245.211528 0.042823 BFGS: 103 15:29:47 -245.212391 0.040850 BFGS: 104 15:29:47 -245.212976 0.040453 BFGS: 105 15:29:47 -245.213332 0.038982 BFGS: 106 15:29:47 -245.213572 0.036666 BFGS: 107 15:29:47 -245.214635 0.036822 BFGS: 108 15:29:47 -245.216276 0.059665 BFGS: 109 15:29:47 -245.219520 0.119946 BFGS: 110 15:29:47 -245.223766 0.166752 BFGS: 111 15:29:48 -245.228593 0.186498 BFGS: 112 15:29:48 -245.233974 0.182814 BFGS: 113 15:29:48 -245.238207 0.166076 BFGS: 114 15:29:48 -245.241570 0.145568 BFGS: 115 15:29:48 -245.244250 0.124488 BFGS: 116 15:29:48 -245.246386 0.103768 BFGS: 117 15:29:48 -245.248067 0.083566 BFGS: 118 15:29:48 -245.249351 0.063817 BFGS: 119 15:29:48 -245.250276 0.044583 BFGS: 120 15:29:49 -245.250876 0.026762 BFGS: 121 15:29:49 -245.251203 0.032841 BFGS: 122 15:29:49 -245.251365 0.037087 BFGS: 123 15:29:49 -245.251942 0.046251 BFGS: 124 15:29:49 -245.252830 0.053709 BFGS: 125 15:29:49 -245.254163 0.058606 BFGS: 126 15:29:49 -245.256001 0.066915 BFGS: 127 15:29:49 -245.258336 0.073088 BFGS: 128 15:29:50 -245.261087 0.075878 BFGS: 129 15:29:50 -245.264079 0.074251 BFGS: 130 15:29:50 -245.266625 0.072793 BFGS: 131 15:29:50 -245.268663 0.065430 BFGS: 132 15:29:50 -245.270409 0.050139 BFGS: 133 15:29:50 -245.271578 0.040986 BFGS: 134 15:29:51 -245.272265 0.024808 BFGS: 135 15:29:51 -245.272563 0.018112 BFGS: 136 15:29:51 -245.272752 0.021609 BFGS: 137 15:29:51 -245.273036 0.025587 BFGS: 138 15:29:52 -245.273576 0.036934 BFGS: 139 15:29:52 -245.274339 0.046349 BFGS: 140 15:29:52 -245.275432 0.053257 BFGS: 141 15:29:52 -245.276977 0.055521 BFGS: 142 15:29:52 -245.278708 0.050754 BFGS: 143 15:29:53 -245.280056 0.042135 BFGS: 144 15:29:53 -245.281000 0.033409 BFGS: 145 15:29:53 -245.281421 0.021557 BFGS: 146 15:29:54 -245.281624 0.019546 BFGS: 147 15:29:54 -245.281785 0.012741 BFGS: 148 15:29:54 -245.281861 0.014227 BFGS: 149 15:29:55 -245.281925 0.014153 BFGS: 150 15:29:55 -245.281998 0.014365 BFGS: 151 15:29:55 -245.282137 0.016954 BFGS: 152 15:29:56 -245.282416 0.023758 BFGS: 153 15:29:56 -245.282980 0.031436 BFGS: 154 15:29:56 -245.283845 0.036834 BFGS: 155 15:29:56 -245.284792 0.044375 BFGS: 156 15:29:56 -245.285728 0.041854 BFGS: 157 15:29:56 -245.286334 0.019504 BFGS: 158 15:29:56 -245.286402 0.007702 BFGS: 159 15:29:56 -245.286417 0.005727 BFGS: 160 15:29:56 -245.286419 0.005342 BFGS: 161 15:29:56 -245.286421 0.004982 BFGS: 162 15:29:57 -245.286423 0.004959 BFGS: 163 15:29:57 -245.286429 0.005518 BFGS: 164 15:29:57 -245.286443 0.006152 BFGS: 165 15:29:57 -245.286481 0.008065 BFGS: 166 15:29:57 -245.286576 0.011535 BFGS: 167 15:29:57 -245.286748 0.014864 BFGS: 168 15:29:57 -245.286975 0.017348 BFGS: 169 15:29:57 -245.287256 0.018461 BFGS: 170 15:29:57 -245.287579 0.018091 BFGS: 171 15:29:57 -245.287867 0.016257 BFGS: 172 15:29:57 -245.288108 0.013214 BFGS: 173 15:29:57 -245.288287 0.010912 BFGS: 174 15:29:58 -245.288385 0.006363 BFGS: 175 15:29:58 -245.288398 0.003605 BFGS: 176 15:29:58 -245.288402 0.003359 BFGS: 177 15:29:58 -245.288407 0.003666 BFGS: 178 15:29:58 -245.288413 0.005112 BFGS: 179 15:29:58 -245.288430 0.007738 BFGS: 180 15:29:58 -245.288471 0.011883 BFGS: 181 15:29:58 -245.288578 0.018417 BFGS: 182 15:29:58 -245.288839 0.027748 BFGS: 183 15:29:59 -245.289175 0.032599 BFGS: 184 15:29:59 -245.289477 0.034117 BFGS: 185 15:29:59 -245.289767 0.034158 BFGS: 186 15:29:59 -245.290047 0.033452 BFGS: 187 15:29:59 -245.290314 0.032235 BFGS: 188 15:29:59 -245.290564 0.030715 BFGS: 189 15:29:59 -245.290790 0.028983 BFGS: 190 15:29:59 -245.290995 0.027104 BFGS: 191 15:29:59 -245.291180 0.025096 BFGS: 192 15:29:59 -245.291343 0.022983 BFGS: 193 15:30:00 -245.291486 0.020760 BFGS: 194 15:30:00 -245.291608 0.018431 BFGS: 195 15:30:00 -245.291710 0.015973 BFGS: 196 15:30:01 -245.291791 0.013369 BFGS: 197 15:30:01 -245.291852 0.010559 BFGS: 198 15:30:01 -245.291892 0.007464 BFGS: 199 15:30:02 -245.291911 0.003832 BFGS: 200 15:30:02 -245.291913 0.001356 BFGS: 201 15:30:02 -245.291913 0.000911 BFGS: 202 15:30:03 -245.291913 0.000200 BFGS: 203 15:30:03 -245.291913 0.000169 BFGS: 204 15:30:03 -245.291913 0.000015 BFGS: 205 15:30:04 -245.291913 0.000018 BFGS: 206 15:30:04 -245.291913 0.000005 BFGS: 207 15:30:04 -245.291913 0.000002 BFGS: 208 15:30:05 -245.291913 0.000001 BFGS: 209 15:30:05 -245.291913 0.000000 BFGS: 210 15:30:06 -245.291913 0.000000 BFGS: 211 15:30:06 -245.291913 0.000000 BFGS: 212 15:30:07 -245.291913 0.000000 BFGS: 213 15:30:07 -245.291913 0.000000 BFGS: 214 15:30:07 -245.291913 0.000000 BFGS: 215 15:30:08 -245.291913 0.000000 BFGS: 216 15:30:08 -245.291913 0.000000 BFGS: 217 15:30:08 -245.291913 0.000000 BFGS: 218 15:30:09 -245.291913 0.000000 BFGS: 219 15:30:09 -245.291913 0.000000 BFGS: 220 15:30:09 -245.291913 0.000000 BFGS: 221 15:30:10 -245.291913 0.000000 BFGS: 222 15:30:10 -245.291913 0.000000 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