element(s): ['B', 'C'] AFLOW prototype label: A4B_hR15_166_2h_ac Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.644043', '2.144954', '0.11019118', '0.69353234', '0.1914352', '0.50606926', '0.82964171'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'C'] representative atom coordinates = [[0.16736571 0.83263429 0.52616663] [0.89214252 0.10785748 0.61392674] [0. 0. 0. ] [0. 0. 0.11019118]] spacegroup = 166 cell = [[5.644, 0, 0], [-2.822, 4.8878473789594, 0], [0, 0, 12.1062]] ========================================= Step Time Energy fmax BFGS: 0 15:48:10 -330.460238 3.822912 BFGS: 1 15:48:10 -331.435777 2.976205 BFGS: 2 15:48:10 -329.441544 3.611198 BFGS: 3 15:48:10 -329.940333 7.738647 BFGS: 4 15:48:10 -329.522140 5.588688 BFGS: 5 15:48:11 -330.431250 2.333490 BFGS: 6 15:48:11 -331.557712 21.385804 BFGS: 7 15:48:11 -330.171464 7.579870 BFGS: 8 15:48:11 -331.798185 3.738155 BFGS: 9 15:48:11 -329.478553 1.949263 BFGS: 10 15:48:11 -330.874109 13.997602 BFGS: 11 15:48:11 -329.042524 6.110092 BFGS: 12 15:48:11 -332.248823 10.807235 BFGS: 13 15:48:11 -328.056444 3.898189 BFGS: 14 15:48:11 -329.788298 4.320065 BFGS: 15 15:48:11 -330.471275 10.478574 BFGS: 16 15:48:12 -331.911627 24.693777 BFGS: 17 15:48:12 -332.053123 3.522769 BFGS: 18 15:48:12 -332.631450 10.541179 BFGS: 19 15:48:12 -329.106275 4.990406 BFGS: 20 15:48:12 -330.546096 14.297952 BFGS: 21 15:48:12 -329.522330 5.568590 BFGS: 22 15:48:12 -332.576560 5.247375 BFGS: 23 15:48:12 -328.237356 5.781282 BFGS: 24 15:48:12 -330.389550 13.244101 BFGS: 25 15:48:12 -330.208883 7.451784 BFGS: 26 15:48:13 -332.787614 9.983315 BFGS: 27 15:48:13 -328.172597 7.859846 BFGS: 28 15:48:13 -330.546076 16.141418 BFGS: 29 15:48:13 -330.657823 7.024506 BFGS: 30 15:48:13 -332.692296 2.566654 BFGS: 31 15:48:13 -329.802182 12.314804 BFGS: 32 15:48:13 -332.100808 35.707668 BFGS: 33 15:48:13 -328.635492 6.099641 BFGS: 34 15:48:14 -331.822329 9.521440 BFGS: 35 15:48:14 -332.276170 37.819277 BFGS: 36 15:48:14 -332.444340 7.298276 BFGS: 37 15:48:14 -332.610751 2.441586 BFGS: 38 15:48:14 -328.212447 7.031447 BFGS: 39 15:48:14 -331.793188 32.486274 BFGS: 40 15:48:14 -329.687703 5.343367 BFGS: 41 15:48:15 -332.201668 7.996627 BFGS: 42 15:48:15 -332.949469 7.442924 BFGS: 43 15:48:15 -331.047799 24.743913 BFGS: 44 15:48:16 -332.998926 21.554151 BFGS: 45 15:48:16 -332.137803 41.028029 BFGS: 46 15:48:16 -333.041725 23.967345 BFGS: 47 15:48:16 -333.086982 29.298020 BFGS: 48 15:48:17 -333.175128 5.962276 BFGS: 49 15:48:17 -333.188004 0.818890 BFGS: 50 15:48:17 -333.200482 2.830336 BFGS: 51 15:48:17 -333.209337 2.623712 BFGS: 52 15:48:18 -333.218127 0.716330 BFGS: 53 15:48:18 -333.226680 0.669036 BFGS: 54 15:48:18 -333.243046 1.617691 BFGS: 55 15:48:18 -333.257969 2.102665 BFGS: 56 15:48:18 -333.271165 2.350104 BFGS: 57 15:48:19 -333.282101 2.493649 BFGS: 58 15:48:19 -333.290834 2.463847 BFGS: 59 15:48:19 -333.297913 2.162834 BFGS: 60 15:48:19 -333.303812 1.746514 BFGS: 61 15:48:19 -333.308876 1.434557 BFGS: 62 15:48:20 -333.313453 1.242530 BFGS: 63 15:48:20 -333.317751 1.112224 BFGS: 64 15:48:20 -333.321756 0.986938 BFGS: 65 15:48:21 -333.325235 0.814143 BFGS: 66 15:48:21 -333.327764 0.540212 BFGS: 67 15:48:21 -333.328744 0.157338 BFGS: 68 15:48:21 -333.328964 0.162306 BFGS: 69 15:48:22 -333.331163 0.805311 BFGS: 70 15:48:22 -333.332052 1.089928 BFGS: 71 15:48:22 -333.333551 0.549836 BFGS: 72 15:48:23 -333.334001 0.506648 BFGS: 73 15:48:23 -333.334221 0.138912 BFGS: 74 15:48:23 -333.334303 0.447048 BFGS: 75 15:48:23 -333.334715 0.985657 BFGS: 76 15:48:23 -333.336094 2.597812 BFGS: 77 15:48:23 -333.338429 2.932710 BFGS: 78 15:48:24 -333.344725 2.519459 BFGS: 79 15:48:24 -333.348131 1.040161 BFGS: 80 15:48:24 -333.348864 0.141546 BFGS: 81 15:48:25 -333.349169 0.146222 BFGS: 82 15:48:25 -333.349532 0.243359 BFGS: 83 15:48:25 -333.349902 0.190956 BFGS: 84 15:48:25 -333.350585 0.189316 BFGS: 85 15:48:25 -333.352209 1.085167 BFGS: 86 15:48:25 -333.352056 0.175006 BFGS: 87 15:48:26 -333.352373 0.183169 BFGS: 88 15:48:26 -333.352426 0.184789 BFGS: 89 15:48:26 -333.352440 0.181870 BFGS: 90 15:48:26 -333.352506 0.555765 BFGS: 91 15:48:26 -333.352532 0.651981 BFGS: 92 15:48:27 -333.352712 1.037471 BFGS: 93 15:48:27 -333.353051 1.446309 BFGS: 94 15:48:27 -333.354060 2.169139 BFGS: 95 15:48:27 -333.356251 3.007928 BFGS: 96 15:48:27 -333.359252 3.479425 BFGS: 97 15:48:27 -333.362866 3.763456 BFGS: 98 15:48:27 -333.368160 3.222111 BFGS: 99 15:48:27 -333.372158 3.679635 BFGS: 100 15:48:27 -333.376520 2.159461 BFGS: 101 15:48:27 -333.378712 1.196495 BFGS: 102 15:48:28 -333.379026 0.230140 BFGS: 103 15:48:28 -333.379079 0.006516 BFGS: 104 15:48:28 -333.379080 0.015282 BFGS: 105 15:48:28 -333.379080 0.009536 BFGS: 106 15:48:29 -333.379080 0.001219 BFGS: 107 15:48:29 -333.379080 0.000138 BFGS: 108 15:48:29 -333.379080 0.000006 BFGS: 109 15:48:29 -333.379080 0.000001 BFGS: 110 15:48:29 -333.379080 0.000000 BFGS: 111 15:48:30 -333.379080 0.000000 BFGS: 112 15:48:30 -333.379080 0.000000 Minimization converged after 112 steps. Maximum force component: 2.8701578427844366e-09 eV/Angstrom Maximum stress component: 5.923369935629935e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.63403244e-01 8.36596756e-01 5.23127261e-01] [1.63403244e-01 3.26806489e-01 5.23127261e-01] [6.73193511e-01 8.36596756e-01 5.23127261e-01] [8.36596756e-01 1.63403244e-01 4.76872739e-01] [3.26806489e-01 1.63403244e-01 4.76872739e-01] [8.36596756e-01 6.73193511e-01 4.76872739e-01] [8.30069911e-01 1.69930089e-01 8.56460595e-01] [8.30069911e-01 6.60139822e-01 8.56460595e-01] [3.39860178e-01 1.69930089e-01 8.56460595e-01] [5.03263422e-01 4.96736578e-01 8.10206072e-01] [9.93473156e-01 4.96736578e-01 8.10206072e-01] [5.03263422e-01 6.52684440e-03 8.10206072e-01] [4.96736578e-01 5.03263422e-01 1.89793928e-01] [4.96736578e-01 9.93473156e-01 1.89793928e-01] [6.52684440e-03 5.03263422e-01 1.89793928e-01] [1.69930089e-01 8.30069911e-01 1.43539405e-01] [6.60139822e-01 8.30069911e-01 1.43539405e-01] [1.69930089e-01 3.39860178e-01 1.43539405e-01] [8.95109981e-01 1.04890019e-01 6.13188441e-01] [8.95109981e-01 7.90219962e-01 6.13188441e-01] [2.09780038e-01 1.04890019e-01 6.13188441e-01] [1.04890019e-01 8.95109981e-01 3.86811559e-01] [7.90219962e-01 8.95109981e-01 3.86811559e-01] [1.04890019e-01 2.09780038e-01 3.86811559e-01] [5.61776647e-01 4.38223353e-01 9.46521774e-01] [5.61776647e-01 1.23553295e-01 9.46521774e-01] [8.76446705e-01 4.38223353e-01 9.46521774e-01] [7.71556686e-01 2.28443314e-01 7.20144892e-01] [4.56886628e-01 2.28443314e-01 7.20144892e-01] [7.71556686e-01 5.43113372e-01 7.20144892e-01] [2.28443314e-01 7.71556686e-01 2.79855108e-01] [2.28443314e-01 4.56886628e-01 2.79855108e-01] [5.43113372e-01 7.71556686e-01 2.79855108e-01] [4.38223353e-01 5.61776647e-01 5.34782257e-02] [1.23553295e-01 5.61776647e-01 5.34782257e-02] [4.38223353e-01 8.76446705e-01 5.34782257e-02] [2.27139462e-17 4.54278924e-17 1.46731166e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.64346021e-32 1.13843858e-32 1.01678268e-01] [5.13581327e-33 1.96016870e-32 8.98321732e-01] [6.66666667e-01 3.33333333e-01 4.35011601e-01] [6.66666667e-01 3.33333333e-01 2.31655066e-01] [3.33333333e-01 6.66666667e-01 7.68344934e-01] [3.33333333e-01 6.66666667e-01 5.64988399e-01]] cellpar = Cell([[5.587162686008138, -9.238591270980949e-19, 7.326553249046279e-36], [-2.793581343004069, 4.83862482115955, 1.3465877070485242e-35], [-1.3345417837609405e-35, 2.773357602116906e-35, 12.475141623261578]]) forces = [[ 2.26569012e-10 -1.30809680e-10 7.78432599e-11] [ 3.72382129e-27 2.61619360e-10 7.78432599e-11] [-2.26569012e-10 -1.30809680e-10 7.78432599e-11] [-2.26569012e-10 1.30809680e-10 -7.78432599e-11] [ 2.26569012e-10 1.30809680e-10 -7.78432599e-11] [ 4.79749670e-26 -2.61619360e-10 -7.78432599e-11] [ 2.26569012e-10 -1.30809680e-10 7.78432599e-11] [-1.18687744e-26 2.61619360e-10 7.78432599e-11] [-2.26569012e-10 -1.30809680e-10 7.78432599e-11] [-2.26569012e-10 1.30809680e-10 -7.78432599e-11] [ 2.26569012e-10 1.30809680e-10 -7.78432599e-11] [ 8.40811596e-26 -2.61619360e-10 -7.78432599e-11] [ 2.26569012e-10 -1.30809680e-10 7.78432599e-11] [-1.18687744e-26 2.61619360e-10 7.78432599e-11] [-2.26569012e-10 -1.30809680e-10 7.78432599e-11] [-2.26569012e-10 1.30809680e-10 -7.78432599e-11] [ 2.26569012e-10 1.30809680e-10 -7.78432599e-11] [ 1.18687744e-26 -2.61619360e-10 -7.78432599e-11] [-1.13264554e-10 6.53933206e-11 1.20369184e-10] [-1.33706342e-26 -1.30786641e-10 1.20369184e-10] [ 1.13264554e-10 6.53933206e-11 1.20369184e-10] [ 1.13264554e-10 -6.53933206e-11 -1.20369184e-10] [-1.13264554e-10 -6.53933206e-11 -1.20369184e-10] [ 4.45937098e-28 1.30786641e-10 -1.20369184e-10] [-1.13264554e-10 6.53933206e-11 1.20369184e-10] [-4.45937098e-28 -1.30786641e-10 1.20369184e-10] [ 1.13264554e-10 6.53933206e-11 1.20369184e-10] [ 1.13264554e-10 -6.53933206e-11 -1.20369184e-10] [-1.13264554e-10 -6.53933206e-11 -1.20369184e-10] [ 1.33706342e-26 1.30786641e-10 -1.20369184e-10] [-1.13264554e-10 6.53933206e-11 1.20369184e-10] [ 3.05318563e-26 -1.30786641e-10 1.20369184e-10] [ 1.13264554e-10 6.53933206e-11 1.20369184e-10] [ 1.13264554e-10 -6.53933206e-11 -1.20369184e-10] [-1.13264554e-10 -6.53933206e-11 -1.20369184e-10] [-1.76071592e-26 1.30786641e-10 -1.20369184e-10] [ 1.04615816e-34 -1.72986329e-53 7.27807828e-27] [-2.39563171e-63 4.97844540e-63 2.23940870e-27] [-7.78580304e-63 1.61799475e-62 7.27807828e-27] [ 9.79443159e-31 -4.24111328e-31 -2.87015784e-09] [-3.07038243e-45 6.38066830e-45 2.87015784e-09] [ 3.07038243e-45 -6.38066830e-45 -2.87015784e-09] [-4.89721579e-31 6.38074928e-45 2.87015784e-09] [ 3.07038243e-45 -6.38066830e-45 -2.87015784e-09] [ 2.44860790e-31 -8.48222657e-31 2.87015784e-09]] stress = [-7.08474320e-13 -7.08474320e-13 5.92336994e-11 6.13962513e-45 2.12049035e-45 5.39296550e-29] energy per atom = -7.252461670962298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0