element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B2C2D_oP28_62_2c_2c_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.498', '0.69088021', '0.84652859', '0.23824088', '0.40103041', '0.12707497', '0.55921041', '0.42311463', '0.58621989', '0.47690476', '0.34984254', '0.38922867', '0.44908152', '0.029477738', '0.67275155', '0.18283483', '0.24090239'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0.23824088 0.25 0.40103041] [0.12707497 0.25 0.55921041] [0.42311463 0.25 0.58621989] [0.47690476 0.25 0.34984254] [0.38922867 0.25 0.44908152] [0.02947774 0.25 0.67275155] [0.18283483 0.25 0.24090239]] spacegroup = 62 cell = [[8.498, 0, 0], [0, 5.8711, 0], [0, 0, 7.1938]] ========================================= Step Time Energy fmax BFGS: 0 16:35:32 -134.360441 27.899213 BFGS: 1 16:35:33 -141.721064 15.765145 BFGS: 2 16:35:33 -140.086296 15.872481 BFGS: 3 16:35:34 -142.789558 7.049814 BFGS: 4 16:35:34 -143.994675 5.420947 BFGS: 5 16:35:35 -144.505565 4.000832 BFGS: 6 16:35:36 -144.091468 9.553280 BFGS: 7 16:35:36 -144.962632 5.036211 BFGS: 8 16:35:37 -144.891646 7.002221 BFGS: 9 16:35:37 -145.597008 5.632037 BFGS: 10 16:35:38 -145.735529 5.330639 BFGS: 11 16:35:38 -146.175631 3.894547 BFGS: 12 16:35:38 -146.511248 4.566888 BFGS: 13 16:35:39 -146.661275 2.921332 BFGS: 14 16:35:39 -146.600756 5.017949 BFGS: 15 16:35:40 -146.839257 0.496355 BFGS: 16 16:35:41 -146.878942 0.517160 BFGS: 17 16:35:41 -146.961482 0.914642 BFGS: 18 16:35:42 -147.008612 0.438601 BFGS: 19 16:35:42 -147.033571 0.287007 BFGS: 20 16:35:43 -147.058135 0.407116 BFGS: 21 16:35:44 -147.066854 0.269551 BFGS: 22 16:35:44 -147.072303 0.272232 BFGS: 23 16:35:45 -147.083490 0.404728 BFGS: 24 16:35:46 -147.095191 0.469622 BFGS: 25 16:35:46 -147.112822 0.664077 BFGS: 26 16:35:47 -147.125491 0.727234 BFGS: 27 16:35:48 -147.142979 0.840284 BFGS: 28 16:35:48 -147.160913 0.912078 BFGS: 29 16:35:49 -147.178856 0.936921 BFGS: 30 16:35:49 -147.196730 0.930844 BFGS: 31 16:35:50 -147.213826 0.903893 BFGS: 32 16:35:50 -147.230003 0.863589 BFGS: 33 16:35:51 -147.245762 0.814188 BFGS: 34 16:35:51 -147.260689 0.760443 BFGS: 35 16:35:52 -147.274589 0.707991 BFGS: 36 16:35:52 -147.287541 0.613213 BFGS: 37 16:35:53 -147.299632 0.561975 BFGS: 38 16:35:53 -147.316286 0.500671 BFGS: 39 16:35:54 -147.326799 0.445277 BFGS: 40 16:35:55 -147.336592 0.387951 BFGS: 41 16:35:55 -147.345759 0.333295 BFGS: 42 16:35:56 -147.354370 0.281520 BFGS: 43 16:35:57 -147.362420 0.233189 BFGS: 44 16:35:57 -147.370074 0.188610 BFGS: 45 16:35:57 -147.377420 0.201958 BFGS: 46 16:35:57 -147.384539 0.218734 BFGS: 47 16:35:58 -147.391434 0.261429 BFGS: 48 16:35:58 -147.403659 0.472519 BFGS: 49 16:35:59 -147.411657 0.736065 BFGS: 50 16:35:59 -147.420031 0.851926 BFGS: 51 16:36:00 -147.435112 0.788745 BFGS: 52 16:36:00 -147.450978 0.672184 BFGS: 53 16:36:00 -147.465670 0.356916 BFGS: 54 16:36:00 -147.475252 0.235823 BFGS: 55 16:36:01 -147.479694 0.224767 BFGS: 56 16:36:01 -147.483092 0.173230 BFGS: 57 16:36:01 -147.488287 0.186319 BFGS: 58 16:36:01 -147.490529 0.260920 BFGS: 59 16:36:01 -147.493235 0.129923 BFGS: 60 16:36:02 -147.494675 0.258772 BFGS: 61 16:36:03 -147.497501 0.248196 BFGS: 62 16:36:03 -147.500186 0.163351 BFGS: 63 16:36:04 -147.504641 0.254124 BFGS: 64 16:36:04 -147.506525 0.313075 BFGS: 65 16:36:05 -147.507957 0.117487 BFGS: 66 16:36:06 -147.508853 0.082939 BFGS: 67 16:36:06 -147.510076 0.208975 BFGS: 68 16:36:07 -147.499531 0.216413 BFGS: 69 16:36:08 -147.512070 0.192514 BFGS: 70 16:36:08 -147.513828 0.114099 BFGS: 71 16:36:08 -147.503225 0.100321 BFGS: 72 16:36:09 -147.504530 0.153587 BFGS: 73 16:36:10 -147.508027 0.234554 BFGS: 74 16:36:10 -147.523310 0.234250 BFGS: 75 16:36:11 -147.525715 0.231394 BFGS: 76 16:36:12 -147.527887 0.216431 BFGS: 77 16:36:12 -147.529760 0.176440 BFGS: 78 16:36:13 -147.531329 0.142571 BFGS: 79 16:36:13 -147.535335 0.162357 BFGS: 80 16:36:14 -147.536823 0.180606 BFGS: 81 16:36:15 -147.538880 0.192989 BFGS: 82 16:36:15 -147.541557 0.201854 BFGS: 83 16:36:16 -147.544740 0.207437 BFGS: 84 16:36:16 -147.548673 0.237031 BFGS: 85 16:36:16 -147.552572 0.261280 BFGS: 86 16:36:17 -147.556586 0.277816 BFGS: 87 16:36:17 -147.560709 0.288297 BFGS: 88 16:36:18 -147.564905 0.293600 BFGS: 89 16:36:19 -147.569143 0.295123 BFGS: 90 16:36:19 -147.573345 0.293568 BFGS: 91 16:36:19 -147.577543 0.289529 BFGS: 92 16:36:20 -147.592516 0.282639 BFGS: 93 16:36:20 -147.596208 0.266187 BFGS: 94 16:36:20 -147.599986 0.258473 BFGS: 95 16:36:21 -147.603736 0.250151 BFGS: 96 16:36:21 -147.607420 0.241917 BFGS: 97 16:36:22 -147.610991 0.241309 BFGS: 98 16:36:23 -147.614130 0.223622 BFGS: 99 16:36:23 -147.617482 0.272418 BFGS: 100 16:36:24 -147.625302 0.272980 BFGS: 101 16:36:25 -147.627955 0.238771 BFGS: 102 16:36:25 -147.630597 0.199225 BFGS: 103 16:36:26 -147.632984 0.265106 BFGS: 104 16:36:27 -147.634943 0.190588 BFGS: 105 16:36:28 -147.631754 0.324663 BFGS: 106 16:36:28 -147.636050 0.184272 BFGS: 107 16:36:29 -147.636118 0.285353 BFGS: 108 16:36:30 -147.634720 0.707238 BFGS: 109 16:36:30 -147.637017 0.179866 BFGS: 110 16:36:31 -147.637554 0.057951 BFGS: 111 16:36:31 -147.638711 0.271359 BFGS: 112 16:36:31 -147.639960 0.528998 BFGS: 113 16:36:32 -147.643093 0.505400 BFGS: 114 16:36:33 -147.648382 0.459471 BFGS: 115 16:36:33 -147.654024 0.348364 BFGS: 116 16:36:34 -147.659375 0.332144 BFGS: 117 16:36:34 -147.663482 0.248117 BFGS: 118 16:36:35 -147.667789 0.212438 BFGS: 119 16:36:36 -147.672027 0.184449 BFGS: 120 16:36:36 -147.676298 0.169693 BFGS: 121 16:36:37 -147.680414 0.164680 BFGS: 122 16:36:39 -147.684511 0.167090 BFGS: 123 16:36:39 -147.688586 0.174213 BFGS: 124 16:36:40 -147.692647 0.183698 BFGS: 125 16:36:41 -147.696693 0.194329 BFGS: 126 16:36:41 -147.700725 0.205023 BFGS: 127 16:36:42 -147.704740 0.215434 BFGS: 128 16:36:43 -147.708735 0.225134 BFGS: 129 16:36:44 -147.718209 0.234093 BFGS: 130 16:36:45 -147.722059 0.229100 BFGS: 131 16:36:46 -147.723941 0.329421 BFGS: 132 16:36:47 -147.729531 0.335679 BFGS: 133 16:36:48 -147.735291 0.335032 BFGS: 134 16:36:48 -147.740338 0.312194 BFGS: 135 16:36:49 -147.739529 0.364144 BFGS: 136 16:36:50 -147.742064 0.220406 BFGS: 137 16:36:51 -147.744072 0.297700 BFGS: 138 16:36:52 -147.745214 0.224171 BFGS: 139 16:36:53 -147.746340 0.063626 BFGS: 140 16:36:54 -147.746536 0.065036 BFGS: 141 16:36:54 -147.746433 0.050158 BFGS: 142 16:36:56 -147.746516 0.051630 BFGS: 143 16:36:56 -147.746890 0.034564 BFGS: 144 16:36:56 -147.747001 0.039346 BFGS: 145 16:36:57 -147.746575 0.102653 BFGS: 146 16:36:58 -147.747190 0.088790 BFGS: 147 16:36:58 -147.746220 0.063455 BFGS: 148 16:36:59 -147.747049 0.052571 BFGS: 149 16:37:00 -147.747571 0.067912 BFGS: 150 16:37:01 -147.747681 0.036324 BFGS: 151 16:37:01 -147.747866 0.064691 BFGS: 152 16:37:02 -147.747970 0.101365 BFGS: 153 16:37:03 -147.748023 0.034849 BFGS: 154 16:37:04 -147.748035 0.026881 BFGS: 155 16:37:05 -147.748043 0.028318 BFGS: 156 16:37:05 -147.748059 0.032540 BFGS: 157 16:37:06 -147.748096 0.040235 BFGS: 158 16:37:06 -147.747666 0.093891 BFGS: 159 16:37:07 -147.748137 0.039007 BFGS: 160 16:37:07 -147.748159 0.035769 BFGS: 161 16:37:08 -147.747973 0.074792 BFGS: 162 16:37:09 -147.748194 0.079399 BFGS: 163 16:37:09 -147.747542 0.052680 BFGS: 164 16:37:10 -147.747919 0.034906 BFGS: 165 16:37:10 -147.748223 0.016422 BFGS: 166 16:37:11 -147.748268 0.012555 BFGS: 167 16:37:12 -147.747927 0.081734 BFGS: 168 16:37:13 -147.748299 0.013411 BFGS: 169 16:37:13 -147.748306 0.007787 BFGS: 170 16:37:14 -147.748315 0.004087 BFGS: 171 16:37:15 -147.748306 0.090679 BFGS: 172 16:37:16 -147.748320 0.006391 BFGS: 173 16:37:16 -147.748322 0.007776 BFGS: 174 16:37:17 -147.748325 0.011162 BFGS: 175 16:37:17 -147.748328 0.011945 BFGS: 176 16:37:18 -147.748336 0.011946 BFGS: 177 16:37:19 -147.748347 0.015195 BFGS: 178 16:37:20 -147.748364 0.032376 BFGS: 179 16:37:20 -147.748360 0.084215 BFGS: 180 16:37:21 -147.748416 0.077669 BFGS: 181 16:37:21 -147.748469 0.068798 BFGS: 182 16:37:22 -147.748527 0.053943 BFGS: 183 16:37:22 -147.748682 0.005582 BFGS: 184 16:37:22 -147.748711 0.006666 BFGS: 185 16:37:23 -147.748724 0.001851 BFGS: 186 16:37:24 -147.748724 0.000940 BFGS: 187 16:37:24 -147.748723 0.000774 BFGS: 188 16:37:25 -147.748723 0.000467 BFGS: 189 16:37:25 -147.748723 0.000388 BFGS: 190 16:37:26 -147.748723 0.000339 BFGS: 191 16:37:27 -147.748723 0.000290 BFGS: 192 16:37:28 -147.748722 0.000328 BFGS: 193 16:37:28 -147.748722 0.000441 BFGS: 194 16:37:29 -147.748722 0.000572 BFGS: 195 16:37:30 -147.748721 0.000656 BFGS: 196 16:37:31 -147.748722 0.000484 BFGS: 197 16:37:31 -147.748722 0.000297 BFGS: 198 16:37:32 -147.748722 0.000121 BFGS: 199 16:37:32 -147.748722 0.000038 BFGS: 200 16:37:33 -147.748722 0.000012 BFGS: 201 16:37:34 -147.748722 0.000002 BFGS: 202 16:37:35 -147.748722 0.000000 BFGS: 203 16:37:36 -147.748722 0.000000 BFGS: 204 16:37:36 -147.748722 0.000000 BFGS: 205 16:37:37 -147.748722 0.000000 BFGS: 206 16:37:38 -147.748722 0.000000 BFGS: 207 16:37:39 -147.748722 0.000000 BFGS: 208 16:37:39 -147.748722 0.000000 BFGS: 209 16:37:40 -147.748722 0.000000 BFGS: 210 16:37:41 -147.748722 0.000000 BFGS: 211 16:37:41 -147.748722 0.000000 BFGS: 212 16:37:42 -147.748722 0.000000 BFGS: 213 16:37:42 -147.748722 0.000000 BFGS: 214 16:37:42 -147.748722 0.000000 BFGS: 215 16:37:43 -147.748722 0.000000 BFGS: 216 16:37:43 -147.748722 0.000000 BFGS: 217 16:37:44 -147.748722 0.000000 BFGS: 218 16:37:45 -147.748722 0.000000 BFGS: 219 16:37:45 -147.748722 0.000000 BFGS: 220 16:37:46 -147.748722 0.000000 BFGS: 221 16:37:46 -147.748722 0.000000 BFGS: 222 16:37:47 -147.748722 0.000000 BFGS: 223 16:37:48 -147.748722 0.000000 BFGS: 224 16:37:49 -147.748722 0.000000 BFGS: 225 16:37:49 -147.748722 0.000000 BFGS: 226 16:37:49 -147.748722 0.000000 BFGS: 227 16:37:50 -147.748722 0.000000 Minimization converged after 227 steps. Maximum force component: 7.2958042371047606e-09 eV/Angstrom Maximum stress component: 1.841031409846869e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.24699097 0.25 0.3813477 ] [0.25300903 0.75 0.8813477 ] [0.75300903 0.75 0.6186523 ] [0.74699097 0.25 0.1186523 ] [0.12399992 0.25 0.52967582] [0.37600008 0.75 0.02967582] [0.87600008 0.75 0.47032418] [0.62399992 0.25 0.97032418] [0.42374919 0.25 0.56982914] [0.07625081 0.75 0.06982914] [0.57625081 0.75 0.43017086] [0.92374919 0.25 0.93017086] [0.51199579 0.25 0.29952902] [0.98800421 0.75 0.79952902] [0.48800421 0.75 0.70047098] [0.01199579 0.25 0.20047098] [0.40715506 0.25 0.43176433] [0.09284494 0.75 0.93176433] [0.59284494 0.75 0.56823567] [0.90715506 0.25 0.06823567] [0.03498885 0.25 0.64152751] [0.46501115 0.75 0.14152751] [0.96501115 0.75 0.35847249] [0.53498885 0.25 0.85847249] [0.19869816 0.25 0.21001903] [0.30130184 0.75 0.71001903] [0.80130184 0.75 0.78998097] [0.69869816 0.25 0.28998097]] cellpar = Cell([[8.073127665668062, -4.3024917932570636e-35, 0.0], [8.00783466861368e-35, 5.039979373065887, 0.0], [0.0, 0.0, 7.453513656151156]]) forces = [[-3.65433027e-09 1.55306355e-32 3.72723601e-09] [ 3.65433027e-09 -1.55306355e-32 3.72723601e-09] [ 3.65433027e-09 -1.55306355e-32 -3.72723601e-09] [-3.65433027e-09 7.76531775e-33 -3.72723601e-09] [-5.96113407e-09 3.17692615e-44 6.71646303e-09] [ 5.96113407e-09 -3.17692615e-44 6.71646303e-09] [ 5.96113407e-09 -3.17692615e-44 -6.71646303e-09] [-5.96113407e-09 3.17692615e-44 -6.71646303e-09] [ 2.65558604e-10 7.76531775e-33 5.08989080e-09] [-2.65558604e-10 1.41526774e-45 5.08989080e-09] [-2.65558604e-10 -7.76531775e-33 -5.08989080e-09] [ 2.65558604e-10 -1.41526774e-45 -5.08989080e-09] [ 2.91760776e-10 -1.55490957e-45 -4.58913514e-09] [-2.91760776e-10 1.55306355e-32 -4.58913514e-09] [-2.91760776e-10 1.55490957e-45 4.58913514e-09] [ 2.91760776e-10 -1.55306355e-32 4.58913514e-09] [ 3.43758689e-09 -1.83202719e-44 2.18903623e-09] [-3.43758689e-09 1.83202719e-44 2.18903623e-09] [-3.43758689e-09 1.83202719e-44 -2.18903623e-09] [ 3.43758689e-09 -1.83202719e-44 -2.18903623e-09] [ 4.10276856e-09 2.48490168e-31 -5.16292577e-09] [-4.10276856e-09 2.48490168e-31 -5.16292577e-09] [-4.10276856e-09 2.48490168e-31 5.16292577e-09] [ 4.10276856e-09 2.48490168e-31 5.16292577e-09] [ 1.15898427e-09 -1.74719649e-32 -7.29580424e-09] [-1.15898427e-09 6.17668953e-45 -7.29580424e-09] [-1.15898427e-09 -1.55306355e-32 7.29580424e-09] [ 1.15898427e-09 -6.17668953e-45 7.29580424e-09]] stress = [-1.56291430e-10 -1.95556768e-11 -1.84103141e-10 0.00000000e+00 0.00000000e+00 -2.42348238e-33] energy per atom = -5.205016989423755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0