element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C2D_tP16_129_c_i_ac_c Parameter names: ['a', 'c/a', 'z2', 'z3', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1718', '1.1234967', '0.54315392', '0.75150224', '0.33535743', '0.91586555', '0.89722261'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0. 0.5 0.54315392] [0. 0.16586555 0.89722261] [0. 0. 0. ] [0. 0.5 0.75150224] [0. 0.5 0.33535743]] spacegroup = 129 cell = [[5.1718, 0, 0], [0, 5.1718, 0], [0, 0, 5.8105]] ========================================= Step Time Energy fmax BFGS: 0 19:46:42 -63.504504 24.521967 BFGS: 1 19:46:43 -65.184652 13.083109 BFGS: 2 19:46:43 -64.464759 12.741958 BFGS: 3 19:46:43 -65.866103 2.673565 BFGS: 4 19:46:44 -65.865176 5.743770 BFGS: 5 19:46:44 -65.894380 1.542634 BFGS: 6 19:46:44 -65.908076 1.222238 BFGS: 7 19:46:45 -65.936958 1.391555 BFGS: 8 19:46:45 -66.009795 3.269446 BFGS: 9 19:46:45 -66.082445 4.299548 BFGS: 10 19:46:46 -66.153784 4.822760 BFGS: 11 19:46:46 -66.222779 5.010515 BFGS: 12 19:46:47 -66.287942 4.940597 BFGS: 13 19:46:47 -66.347825 4.663497 BFGS: 14 19:46:48 -66.401218 4.221507 BFGS: 15 19:46:48 -66.447594 3.652858 BFGS: 16 19:46:48 -66.485660 3.009448 BFGS: 17 19:46:49 -66.515532 2.299997 BFGS: 18 19:46:49 -66.537262 1.560820 BFGS: 19 19:46:50 -66.551111 0.816226 BFGS: 20 19:46:50 -66.568114 0.082572 BFGS: 21 19:46:51 -66.569867 0.200424 BFGS: 22 19:46:51 -66.571800 0.334912 BFGS: 23 19:46:51 -66.575828 0.399918 BFGS: 24 19:46:51 -66.579291 0.256546 BFGS: 25 19:46:51 -66.581602 0.118771 BFGS: 26 19:46:51 -66.582703 0.107190 BFGS: 27 19:46:51 -66.583987 0.171987 BFGS: 28 19:46:51 -66.586468 0.192739 BFGS: 29 19:46:51 -66.591568 0.180041 BFGS: 30 19:46:52 -66.597545 0.217135 BFGS: 31 19:46:52 -66.604288 0.247218 BFGS: 32 19:46:52 -66.611449 0.314582 BFGS: 33 19:46:53 -66.618869 0.393257 BFGS: 34 19:46:53 -66.626431 0.468565 BFGS: 35 19:46:54 -66.634011 0.534450 BFGS: 36 19:46:54 -66.641546 0.593223 BFGS: 37 19:46:55 -66.657329 0.651021 BFGS: 38 19:46:55 -66.664164 0.712020 BFGS: 39 19:46:56 -66.670505 0.727476 BFGS: 40 19:46:57 -66.676348 0.705582 BFGS: 41 19:46:57 -66.681416 0.659134 BFGS: 42 19:46:58 -66.685531 0.584601 BFGS: 43 19:46:58 -66.688556 0.480829 BFGS: 44 19:46:58 -66.690460 0.344387 BFGS: 45 19:46:59 -66.691303 0.189900 BFGS: 46 19:47:00 -66.691546 0.097464 BFGS: 47 19:47:00 -66.692012 0.073137 BFGS: 48 19:47:01 -66.692641 0.166869 BFGS: 49 19:47:02 -66.696469 0.411107 BFGS: 50 19:47:02 -66.698441 0.198485 BFGS: 51 19:47:03 -66.701489 0.627405 BFGS: 52 19:47:04 -66.705230 1.887889 BFGS: 53 19:47:04 -66.709903 3.053424 BFGS: 54 19:47:04 -66.727695 4.222248 BFGS: 55 19:47:05 -66.837029 5.486576 BFGS: 56 19:47:06 -66.929373 5.819801 BFGS: 57 19:47:06 -67.057470 6.946143 BFGS: 58 19:47:07 -67.233796 7.773087 BFGS: 59 19:47:07 -67.488894 8.485479 BFGS: 60 19:47:08 -67.842113 9.083507 BFGS: 61 19:47:08 -68.285542 9.471118 BFGS: 62 19:47:09 -68.728762 9.948470 BFGS: 63 19:47:10 -69.107466 12.866213 BFGS: 64 19:47:11 -69.319622 11.928897 BFGS: 65 19:47:11 -69.512515 10.823037 BFGS: 66 19:47:11 -69.679180 9.656531 BFGS: 67 19:47:11 -69.825498 8.386026 BFGS: 68 19:47:12 -69.947820 7.151965 BFGS: 69 19:47:12 -70.052565 5.937061 BFGS: 70 19:47:13 -70.140681 4.704636 BFGS: 71 19:47:13 -70.212693 3.705929 BFGS: 72 19:47:14 -70.272672 2.695622 BFGS: 73 19:47:15 -70.319760 1.892019 BFGS: 74 19:47:15 -70.353650 0.936322 BFGS: 75 19:47:16 -70.382234 0.580919 BFGS: 76 19:47:17 -70.404973 1.446453 BFGS: 77 19:47:17 -70.423465 2.038045 BFGS: 78 19:47:18 -70.437444 2.240911 BFGS: 79 19:47:19 -70.448072 2.048547 BFGS: 80 19:47:19 -70.458000 1.669548 BFGS: 81 19:47:20 -70.465818 1.204659 BFGS: 82 19:47:21 -70.481443 0.989726 BFGS: 83 19:47:21 -70.509685 1.801261 BFGS: 84 19:47:22 -70.531620 2.292689 BFGS: 85 19:47:22 -70.551516 2.478597 BFGS: 86 19:47:23 -70.568242 2.495523 BFGS: 87 19:47:24 -70.582095 2.453971 BFGS: 88 19:47:24 -70.590522 2.239252 BFGS: 89 19:47:24 -70.597272 1.948705 BFGS: 90 19:47:25 -70.603614 1.633222 BFGS: 91 19:47:25 -70.607287 1.510501 BFGS: 92 19:47:26 -70.615481 1.343138 BFGS: 93 19:47:26 -70.619603 1.371682 BFGS: 94 19:47:27 -70.621026 1.483726 BFGS: 95 19:47:27 -70.621425 1.500644 BFGS: 96 19:47:28 -70.621150 1.519708 BFGS: 97 19:47:28 -70.621189 1.512050 BFGS: 98 19:47:29 -70.621523 1.499771 BFGS: 99 19:47:30 -70.621535 1.503320 BFGS: 100 19:47:31 -70.621245 1.516579 BFGS: 101 19:47:31 -70.621279 1.523637 BFGS: 102 19:47:32 -70.621674 1.604049 BFGS: 103 19:47:32 -70.621888 1.601444 BFGS: 104 19:47:33 -70.623273 1.508101 BFGS: 105 19:47:33 -70.625650 1.312171 BFGS: 106 19:47:34 -70.631566 0.846529 BFGS: 107 19:47:35 -70.640825 0.407111 BFGS: 108 19:47:36 -70.649656 0.352927 BFGS: 109 19:47:37 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0.000000 BFGS: 161 19:48:12 -70.655962 0.000000 BFGS: 162 19:48:13 -70.655962 0.000000 BFGS: 163 19:48:13 -70.655962 0.000000 BFGS: 164 19:48:14 -70.655962 0.000000 BFGS: 165 19:48:15 -70.655962 0.000000 BFGS: 166 19:48:16 -70.655962 0.000001 BFGS: 167 19:48:17 -70.655962 0.000000 BFGS: 168 19:48:18 -70.655962 0.000000 BFGS: 169 19:48:19 -70.655962 0.000000 BFGS: 170 19:48:20 -70.655962 0.000000 BFGS: 171 19:48:21 -70.655962 0.000000 BFGS: 172 19:48:21 -70.655962 0.000000 BFGS: 173 19:48:21 -70.655962 0.000000 BFGS: 174 19:48:22 -70.655962 0.000000 BFGS: 175 19:48:23 -70.655962 0.000000 BFGS: 176 19:48:23 -70.655962 0.000000 BFGS: 177 19:48:24 -70.655962 0.000000 BFGS: 178 19:48:24 -70.655962 0.000000 BFGS: 179 19:48:25 -70.655962 0.000000 BFGS: 180 19:48:26 -70.655962 0.000000 BFGS: 181 19:48:27 -70.655962 0.000000 BFGS: 182 19:48:27 -70.655962 0.000000 BFGS: 183 19:48:28 -70.655962 0.000000 BFGS: 184 19:48:29 -70.655962 0.000000 BFGS: 185 19:48:29 -70.655962 0.000000 BFGS: 186 19:48:30 -70.655962 0.000000 BFGS: 187 19:48:31 -70.655962 0.000000 BFGS: 188 19:48:31 -70.655962 0.000000 BFGS: 189 19:48:32 -70.655962 0.000000 BFGS: 190 19:48:32 -70.655962 0.000000 BFGS: 191 19:48:33 -70.655962 0.000000 BFGS: 192 19:48:34 -70.655962 0.000000 BFGS: 193 19:48:35 -70.655962 0.000000 BFGS: 194 19:48:35 -70.655962 0.000000 BFGS: 195 19:48:36 -70.655962 0.000001 BFGS: 196 19:48:37 -70.655962 0.000001 BFGS: 197 19:48:37 -70.655962 0.000000 BFGS: 198 19:48:38 -70.655962 0.000000 BFGS: 199 19:48:39 -70.655962 0.000000 BFGS: 200 19:48:40 -70.655962 0.000000 BFGS: 201 19:48:40 -70.655962 0.000000 BFGS: 202 19:48:41 -70.655962 0.000000 BFGS: 203 19:48:42 -70.655962 0.000000 BFGS: 204 19:48:43 -70.655962 0.000000 BFGS: 205 19:48:44 -70.655962 0.000000 BFGS: 206 19:48:46 -70.655962 0.000000 BFGS: 207 19:48:47 -70.655962 0.000000 BFGS: 208 19:48:48 -70.655962 0.000000 BFGS: 209 19:48:50 -70.655962 0.000000 BFGS: 210 19:48:51 -70.655962 0.000000 BFGS: 211 19:48:52 -70.655962 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19:49:18 -70.655962 0.000000 BFGS: 238 19:49:19 -70.655962 0.000000 BFGS: 239 19:49:20 -70.655962 0.000000 BFGS: 240 19:49:21 -70.655962 0.000000 BFGS: 241 19:49:22 -70.655962 0.000000 BFGS: 242 19:49:22 -70.655962 0.000000 BFGS: 243 19:49:23 -70.655962 0.000000 BFGS: 244 19:49:24 -70.655962 0.000000 BFGS: 245 19:49:24 -70.655962 0.000000 BFGS: 246 19:49:25 -70.655962 0.000000 BFGS: 247 19:49:26 -70.655962 0.000000 BFGS: 248 19:49:26 -70.655962 0.000000 BFGS: 249 19:49:27 -70.655962 0.000000 BFGS: 250 19:49:28 -70.655962 0.000000 BFGS: 251 19:49:29 -70.655962 0.000001 BFGS: 252 19:49:30 -70.655962 0.000001 BFGS: 253 19:49:30 -70.655962 0.000001 BFGS: 254 19:49:32 -70.655962 0.000001 BFGS: 255 19:49:32 -70.655962 0.000000 BFGS: 256 19:49:32 -70.655962 0.000000 BFGS: 257 19:49:33 -70.655962 0.000000 BFGS: 258 19:49:34 -70.655962 0.000000 BFGS: 259 19:49:34 -70.655962 0.000000 BFGS: 260 19:49:35 -70.655962 0.000000 BFGS: 261 19:49:35 -70.655962 0.000000 BFGS: 262 19:49:35 -70.655962 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19:50:23 -70.655962 0.000001 BFGS: 340 19:50:23 -70.655962 0.000000 BFGS: 341 19:50:24 -70.655962 0.000000 BFGS: 342 19:50:24 -70.655962 0.000001 BFGS: 343 19:50:25 -70.655962 0.000000 BFGS: 344 19:50:26 -70.655962 0.000000 BFGS: 345 19:50:26 -70.655962 0.000000 BFGS: 346 19:50:26 -70.655962 0.000000 BFGS: 347 19:50:27 -70.655962 0.000000 BFGS: 348 19:50:28 -70.655962 0.000000 BFGS: 349 19:50:28 -70.655962 0.000000 BFGS: 350 19:50:29 -70.655962 0.000000 BFGS: 351 19:50:30 -70.655962 0.000000 BFGS: 352 19:50:30 -70.655962 0.000000 BFGS: 353 19:50:31 -70.655962 0.000000 BFGS: 354 19:50:32 -70.655962 0.000000 BFGS: 355 19:50:32 -70.655962 0.000000 BFGS: 356 19:50:33 -70.655962 0.000001 BFGS: 357 19:50:34 -70.655962 0.000000 BFGS: 358 19:50:34 -70.655962 0.000000 BFGS: 359 19:50:35 -70.655962 0.000000 BFGS: 360 19:50:36 -70.655962 0.000000 BFGS: 361 19:50:36 -70.655962 0.000000 BFGS: 362 19:50:37 -70.655962 0.000000 BFGS: 363 19:50:38 -70.655962 0.000000 BFGS: 364 19:50:38 -70.655962 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19:58:36 -70.655962 0.000000 BFGS: 1178 19:58:36 -70.655962 0.000000 BFGS: 1179 19:58:37 -70.655962 0.000000 BFGS: 1180 19:58:38 -70.655962 0.000000 BFGS: 1181 19:58:38 -70.655962 0.000000 BFGS: 1182 19:58:38 -70.655962 0.000000 BFGS: 1183 19:58:39 -70.655962 0.000000 BFGS: 1184 19:58:39 -70.655962 0.000000 BFGS: 1185 19:58:40 -70.655962 0.000000 BFGS: 1186 19:58:40 -70.655962 0.000000 BFGS: 1187 19:58:41 -70.655962 0.000000 BFGS: 1188 19:58:42 -70.655962 0.000001 BFGS: 1189 19:58:43 -70.655962 0.000001 BFGS: 1190 19:58:43 -70.655962 0.000000 BFGS: 1191 19:58:44 -70.655962 0.000000 BFGS: 1192 19:58:45 -70.655962 0.000000 BFGS: 1193 19:58:46 -70.655962 0.000000 BFGS: 1194 19:58:46 -70.655962 0.000001 BFGS: 1195 19:58:46 -70.655962 0.000000 BFGS: 1196 19:58:47 -70.655962 0.000000 BFGS: 1197 19:58:47 -70.655962 0.000000 Minimization converged after 1197 steps. Maximum force component: 1.0408952886030427e-08 eV/Angstrom Maximum stress component: 1.4864220053223207e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] basis = [[0.00000000e+00 5.00000000e-01 2.09441853e-01] [5.00000000e-01 5.79108125e-32 7.90558147e-01] [0.00000000e+00 1.98324175e-01 8.73940228e-01] [1.76398579e-32 8.01675825e-01 8.73940228e-01] [3.01675825e-01 5.00000000e-01 8.73940228e-01] [6.98324175e-01 5.00000000e-01 8.73940228e-01] [5.00000000e-01 6.98324175e-01 1.26059772e-01] [5.00000000e-01 3.01675825e-01 1.26059772e-01] [1.98324175e-01 2.10854753e-32 1.26059772e-01] [8.01675825e-01 3.44866313e-32 1.26059772e-01] [0.00000000e+00 3.36142644e-32 2.98370801e-35] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 4.22448404e-01] [5.00000000e-01 3.66768479e-32 5.77551596e-01] [0.00000000e+00 5.00000000e-01 9.34969064e-01] [5.00000000e-01 9.65180208e-33 6.50309365e-02]] cellpar = Cell([[5.18806520708872, -3.306409576763088e-37, 4.589993799274755e-37], [5.432674845380528e-36, 5.188065207088719, 5.614286471459447e-18], [6.59527034355235e-54, 6.369904063878709e-18, 5.152439859327564]]) forces = [[-1.33237573e-62 -1.28684726e-26 -1.04089529e-08] [ 1.33238243e-62 1.28685366e-26 1.04089529e-08] [ 6.97617638e-46 6.66206960e-10 1.88923031e-11] [-2.55791363e-31 -6.66206960e-10 1.88923031e-11] [-6.66206960e-10 2.34842398e-29 1.88923031e-11] [ 6.66206960e-10 2.33563442e-29 1.88923031e-11] [ 6.97617638e-46 6.66206960e-10 -1.88923031e-11] [ 1.27895682e-31 -6.66206960e-10 -1.88923031e-11] [ 6.66206960e-10 -2.32284485e-29 -1.88923031e-11] [-6.66206960e-10 -2.36121355e-29 -1.88923031e-11] [ 2.04633091e-30 -2.00998731e-47 -1.62582335e-29] [-2.08110037e-83 -2.00998731e-47 -1.62582335e-29] [-2.16239018e-63 -2.08849938e-27 -1.68932959e-09] [ 2.16239018e-63 2.08849938e-27 1.68932959e-09] [ 8.03840274e-63 7.76372334e-27 6.27986186e-09] [-8.03840274e-63 -7.76372334e-27 -6.27986186e-09]] stress = [4.38355032e-11 4.38355032e-11 1.48642201e-10 3.79287813e-27 4.83506165e-28 1.41111338e-44] energy per atom = -4.366101353902532 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0