element(s): ['B', 'C'] AFLOW prototype label: AB5_aP12_2_i_5i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4531', '1.0017516', '1.0014372', '119.8919', '79.8361', '80.7955', '0.19017189', '0.2678569', '0.60504613', '0.68537865', '0.11420008', '0.78317256', '0.31631654', '0.22861799', '0.90406041', '0.79897934', '0.39890592', '0.73106635', '0.68341965', '0.42450048', '0.43968609', '0.18835522', '0.93667238', '0.9360048'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.19017189 0.2678569 0.60504613] [0.68537865 0.11420008 0.78317256] [0.31631654 0.22861799 0.90406041] [0.79897934 0.39890592 0.73106635] [0.68341965 0.42450048 0.43968609] [0.18835522 0.93667238 0.9360048 ]] spacegroup = 2 cell = [[4.4531, 0, 0], [0.71355983932526, 4.4034601355868, 0], [0.78694387980819, -2.3789703783418, 3.6889510052324]] ========================================= Step Time Energy fmax BFGS: 0 09:23:24 -96.109866 7.3470 BFGS: 1 09:23:24 -94.916530 7.7416 BFGS: 2 09:23:24 -96.234010 6.8134 BFGS: 3 09:23:24 -94.613162 10.0669 BFGS: 4 09:23:24 -95.846039 6.4684 BFGS: 5 09:23:24 -95.129691 9.3069 BFGS: 6 09:23:24 -96.703341 2.3570 BFGS: 7 09:23:24 -96.047806 7.7940 BFGS: 8 09:23:25 -96.522407 6.8748 BFGS: 9 09:23:25 -95.091970 8.0513 BFGS: 10 09:23:25 -96.450955 5.7319 BFGS: 11 09:23:25 -95.047873 9.0272 BFGS: 12 09:23:25 -96.381578 5.6251 BFGS: 13 09:23:25 -95.119682 9.1911 BFGS: 14 09:23:25 -95.937047 6.8639 BFGS: 15 09:23:25 -95.299970 8.8666 BFGS: 16 09:23:25 -96.744633 4.3204 BFGS: 17 09:23:25 -95.632929 11.5581 BFGS: 18 09:23:26 -96.527809 4.8564 BFGS: 19 09:23:26 -95.755642 7.9330 BFGS: 20 09:23:26 -96.887132 4.8284 BFGS: 21 09:23:26 -96.079753 7.0266 BFGS: 22 09:23:26 -96.911307 3.2703 BFGS: 23 09:23:26 -96.960990 5.1266 BFGS: 24 09:23:26 -96.889350 5.0609 BFGS: 25 09:23:26 -97.009268 3.3577 BFGS: 26 09:23:26 -97.036449 3.4206 BFGS: 27 09:23:27 -97.082627 1.0126 BFGS: 28 09:23:27 -97.091451 0.8198 BFGS: 29 09:23:27 -97.096248 0.6160 BFGS: 30 09:23:27 -97.098515 0.4658 BFGS: 31 09:23:27 -97.099942 0.2138 BFGS: 32 09:23:27 -97.100810 0.1815 BFGS: 33 09:23:27 -97.101573 0.1667 BFGS: 34 09:23:27 -97.102411 0.1543 BFGS: 35 09:23:27 -97.103646 0.1969 BFGS: 36 09:23:27 -97.104512 0.1844 BFGS: 37 09:23:28 -97.105042 0.0622 BFGS: 38 09:23:28 -97.105224 0.0362 BFGS: 39 09:23:28 -97.105297 0.0414 BFGS: 40 09:23:28 -97.105330 0.0206 BFGS: 41 09:23:28 -97.105349 0.0129 BFGS: 42 09:23:28 -97.105361 0.0136 BFGS: 43 09:23:28 -97.105368 0.0090 BFGS: 44 09:23:28 -97.105371 0.0037 BFGS: 45 09:23:28 -97.105373 0.0038 BFGS: 46 09:23:28 -97.105376 0.0076 BFGS: 47 09:23:29 -97.105378 0.0080 BFGS: 48 09:23:29 -97.105380 0.0046 BFGS: 49 09:23:29 -97.105380 0.0032 BFGS: 50 09:23:29 -97.105379 0.0051 BFGS: 51 09:23:29 -97.105377 0.0055 BFGS: 52 09:23:29 -97.105376 0.0027 BFGS: 53 09:23:29 -97.105376 0.0012 BFGS: 54 09:23:29 -97.105376 0.0014 BFGS: 55 09:23:29 -97.105377 0.0023 BFGS: 56 09:23:29 -97.105377 0.0022 BFGS: 57 09:23:30 -97.105378 0.0016 BFGS: 58 09:23:30 -97.105378 0.0012 BFGS: 59 09:23:30 -97.105378 0.0018 BFGS: 60 09:23:30 -97.105378 0.0016 BFGS: 61 09:23:30 -97.105378 0.0008 BFGS: 62 09:23:30 -97.105378 0.0003 BFGS: 63 09:23:30 -97.105378 0.0004 BFGS: 64 09:23:30 -97.105378 0.0003 BFGS: 65 09:23:30 -97.105378 0.0001 BFGS: 66 09:23:30 -97.105378 0.0001 BFGS: 67 09:23:31 -97.105378 0.0001 BFGS: 68 09:23:31 -97.105378 0.0000 BFGS: 69 09:23:31 -97.105378 0.0000 BFGS: 70 09:23:31 -97.105378 0.0001 BFGS: 71 09:23:31 -97.105378 0.0001 BFGS: 72 09:23:31 -97.105378 0.0001 BFGS: 73 09:23:31 -97.105378 0.0001 BFGS: 74 09:23:31 -97.105378 0.0000 BFGS: 75 09:23:31 -97.105378 0.0000 BFGS: 76 09:23:31 -97.105378 0.0000 BFGS: 77 09:23:32 -97.105378 0.0000 BFGS: 78 09:23:32 -97.105378 0.0000 BFGS: 79 09:23:32 -97.105378 0.0000 BFGS: 80 09:23:32 -97.105378 0.0000 BFGS: 81 09:23:32 -97.105378 0.0000 BFGS: 82 09:23:32 -97.105378 0.0000 BFGS: 83 09:23:32 -97.105378 0.0000 BFGS: 84 09:23:32 -97.105378 0.0000 BFGS: 85 09:23:32 -97.105378 0.0000 BFGS: 86 09:23:32 -97.105378 0.0000 BFGS: 87 09:23:33 -97.105378 0.0000 BFGS: 88 09:23:33 -97.105378 0.0000 BFGS: 89 09:23:33 -97.105378 0.0000 BFGS: 90 09:23:33 -97.105378 0.0000 BFGS: 91 09:23:33 -97.105378 0.0000 BFGS: 92 09:23:33 -97.105378 0.0000 BFGS: 93 09:23:33 -97.105378 0.0000 BFGS: 94 09:23:33 -97.105378 0.0000 BFGS: 95 09:23:33 -97.105378 0.0000 BFGS: 96 09:23:34 -97.105378 0.0000 BFGS: 97 09:23:34 -97.105378 0.0000 BFGS: 98 09:23:34 -97.105378 0.0000 BFGS: 99 09:23:34 -97.105378 0.0000 BFGS: 100 09:23:34 -97.105378 0.0000 BFGS: 101 09:23:34 -97.105378 0.0000 BFGS: 102 09:23:34 -97.105378 0.0000 BFGS: 103 09:23:34 -97.105378 0.0000 BFGS: 104 09:23:34 -97.105378 0.0000 BFGS: 105 09:23:34 -97.105378 0.0000 BFGS: 106 09:23:35 -97.105378 0.0000 BFGS: 107 09:23:35 -97.105378 0.0000 BFGS: 108 09:23:35 -97.105378 0.0000 BFGS: 109 09:23:35 -97.105378 0.0000 BFGS: 110 09:23:35 -97.105378 0.0000 BFGS: 111 09:23:35 -97.105378 0.0000 BFGS: 112 09:23:35 -97.105378 0.0000 BFGS: 113 09:23:35 -97.105378 0.0000 BFGS: 114 09:23:35 -97.105378 0.0000 BFGS: 115 09:23:35 -97.105378 0.0000 BFGS: 116 09:23:36 -97.105378 0.0000 BFGS: 117 09:23:36 -97.105378 0.0000 BFGS: 118 09:23:36 -97.105378 0.0000 BFGS: 119 09:23:36 -97.105378 0.0000 BFGS: 120 09:23:36 -97.105378 0.0000 BFGS: 121 09:23:36 -97.105378 0.0000 BFGS: 122 09:23:36 -97.105378 0.0000 BFGS: 123 09:23:36 -97.105378 0.0000 BFGS: 124 09:23:36 -97.105378 0.0000 BFGS: 125 09:23:37 -97.105378 0.0000 BFGS: 126 09:23:37 -97.105378 0.0000 BFGS: 127 09:23:37 -97.105378 0.0000 BFGS: 128 09:23:37 -97.105378 0.0000 BFGS: 129 09:23:37 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-97.105378 0.0000 BFGS: 265 09:23:53 -97.105378 0.0000 BFGS: 266 09:23:53 -97.105378 0.0000 BFGS: 267 09:23:53 -97.105378 0.0000 BFGS: 268 09:23:53 -97.105378 0.0000 BFGS: 269 09:23:53 -97.105378 0.0000 BFGS: 270 09:23:53 -97.105378 0.0000 BFGS: 271 09:23:53 -97.105378 0.0000 BFGS: 272 09:23:54 -97.105378 0.0000 BFGS: 273 09:23:54 -97.105378 0.0000 BFGS: 274 09:23:54 -97.105378 0.0000 BFGS: 275 09:23:54 -97.105378 0.0000 BFGS: 276 09:23:54 -97.105378 0.0000 BFGS: 277 09:23:54 -97.105378 0.0000 BFGS: 278 09:23:54 -97.105378 0.0000 BFGS: 279 09:23:54 -97.105378 0.0000 BFGS: 280 09:23:54 -97.105378 0.0000 BFGS: 281 09:23:55 -97.105378 0.0000 BFGS: 282 09:23:55 -97.105378 0.0000 BFGS: 283 09:23:55 -97.105378 0.0000 BFGS: 284 09:23:55 -97.105378 0.0000 BFGS: 285 09:23:55 -97.105378 0.0000 BFGS: 286 09:23:55 -97.105378 0.0000 BFGS: 287 09:23:55 -97.105378 0.0000 BFGS: 288 09:23:55 -97.105378 0.0000 BFGS: 289 09:23:55 -97.105378 0.0000 BFGS: 290 09:23:56 -97.105378 0.0000 BFGS: 291 09:23:56 -97.105378 0.0000 BFGS: 292 09:23:56 -97.105378 0.0000 BFGS: 293 09:23:56 -97.105378 0.0000 BFGS: 294 09:23:56 -97.105378 0.0000 BFGS: 295 09:23:56 -97.105378 0.0000 BFGS: 296 09:23:56 -97.105378 0.0000 BFGS: 297 09:23:56 -97.105378 0.0000 BFGS: 298 09:23:56 -97.105378 0.0000 BFGS: 299 09:23:56 -97.105378 0.0000 BFGS: 300 09:23:57 -97.105378 0.0000 BFGS: 301 09:23:57 -97.105378 0.0000 BFGS: 302 09:23:57 -97.105378 0.0000 BFGS: 303 09:23:57 -97.105378 0.0000 BFGS: 304 09:23:57 -97.105378 0.0000 BFGS: 305 09:23:57 -97.105378 0.0000 BFGS: 306 09:23:57 -97.105378 0.0000 BFGS: 307 09:23:57 -97.105378 0.0000 BFGS: 308 09:23:57 -97.105378 0.0000 BFGS: 309 09:23:58 -97.105378 0.0000 BFGS: 310 09:23:58 -97.105378 0.0000 Minimization converged after 310 steps. Maximum force component: 6.132106236113022e-09 eV/Angstrom Maximum stress component: 3.3724943864452807e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.20271162 0.24235216 0.5732668 ] [0.79728838 0.75764784 0.4267332 ] [0.67895546 0.12033391 0.79037201] [0.32104454 0.87966609 0.20962799] [0.313695 0.23407398 0.91827251] [0.686305 0.76592602 0.08172749] [0.79523926 0.39774031 0.73041907] [0.20476074 0.60225969 0.26958093] [0.67620518 0.42050446 0.44353254] [0.32379482 0.57949554 0.55646746] [0.19158895 0.9406719 0.93436778] [0.80841105 0.0593281 0.06563222]] cellpar = Cell([[4.498832519619232, 0.0011295860492969284, -0.001699497904260047], [0.7220036171733687, 4.437687085503146, -0.028807269697383345], [0.793009679630221, -2.4210905930267836, 3.7004483609513166]]) forces = [[ 2.78879375e-10 1.03461593e-09 -1.72635229e-09] [-2.78879375e-10 -1.03461593e-09 1.72635229e-09] [ 9.36309546e-10 -1.80834275e-09 -6.13210624e-09] [-9.36309546e-10 1.80834275e-09 6.13210624e-09] [-1.79011031e-09 1.68788021e-09 -1.37610769e-09] [ 1.79011031e-09 -1.68788021e-09 1.37610769e-09] [ 5.00521192e-09 -6.82076485e-10 -2.87186823e-09] [-5.00521192e-09 6.82076485e-10 2.87186823e-09] [ 1.39350015e-09 1.84082155e-09 4.50540379e-10] [-1.39350015e-09 -1.84082155e-09 -4.50540379e-10] [-8.52259500e-10 1.08948614e-10 -2.88150048e-10] [ 8.52259500e-10 -1.08948614e-10 2.88150048e-10]] stress = [2.33016064e-10 1.64668644e-10 3.37249439e-10 9.09357134e-12 1.52210118e-11 3.27718137e-11] energy per atom = -7.9212819566683015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0