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 18:13:28 -330.460238 3.8229 BFGS: 1 18:13:28 -331.435777 2.9762 BFGS: 2 18:13:29 -329.441544 3.6112 BFGS: 3 18:13:29 -329.940333 7.7386 BFGS: 4 18:13:29 -329.522140 5.5887 BFGS: 5 18:13:29 -330.431250 2.3335 BFGS: 6 18:13:29 -331.557712 21.3858 BFGS: 7 18:13:29 -330.171464 7.5799 BFGS: 8 18:13:29 -331.798185 3.7382 BFGS: 9 18:13:29 -329.478553 1.9493 BFGS: 10 18:13:29 -330.874109 13.9976 BFGS: 11 18:13:30 -329.042524 6.1101 BFGS: 12 18:13:30 -332.248823 10.8072 BFGS: 13 18:13:30 -328.056444 3.8982 BFGS: 14 18:13:30 -329.788298 4.3201 BFGS: 15 18:13:30 -330.471275 10.4786 BFGS: 16 18:13:31 -331.911627 24.6938 BFGS: 17 18:13:31 -332.053123 3.5228 BFGS: 18 18:13:31 -332.631450 10.5412 BFGS: 19 18:13:31 -329.106275 4.9904 BFGS: 20 18:13:32 -330.546096 14.2980 BFGS: 21 18:13:32 -329.522330 5.5686 BFGS: 22 18:13:32 -332.576560 5.2474 BFGS: 23 18:13:33 -328.237356 5.7813 BFGS: 24 18:13:33 -330.389550 13.2441 BFGS: 25 18:13:34 -330.208883 7.4518 BFGS: 26 18:13:34 -332.787613 9.9833 BFGS: 27 18:13:35 -328.172596 7.8598 BFGS: 28 18:13:35 -330.546073 16.1414 BFGS: 29 18:13:35 -330.657828 7.0246 BFGS: 30 18:13:36 -332.692299 2.5668 BFGS: 31 18:13:36 -329.802166 12.3147 BFGS: 32 18:13:36 -332.100789 35.7074 BFGS: 33 18:13:37 -328.635534 6.0996 BFGS: 34 18:13:38 -331.822341 9.5215 BFGS: 35 18:13:39 -332.276173 37.8194 BFGS: 36 18:13:39 -332.444345 7.2982 BFGS: 37 18:13:40 -332.610754 2.4415 BFGS: 38 18:13:40 -328.212455 7.0314 BFGS: 39 18:13:41 -331.793207 32.4867 BFGS: 40 18:13:41 -329.687859 5.3433 BFGS: 41 18:13:42 -332.201695 7.9964 BFGS: 42 18:13:42 -332.949443 7.4505 BFGS: 43 18:13:43 -331.044926 24.7057 BFGS: 44 18:13:43 -332.999881 21.5404 BFGS: 45 18:13:44 -332.135345 40.9765 BFGS: 46 18:13:44 -333.042488 23.9416 BFGS: 47 18:13:44 -333.085653 29.5145 BFGS: 48 18:13:45 -333.175196 5.9060 BFGS: 49 18:13:45 -333.188037 0.8070 BFGS: 50 18:13:45 -333.200597 2.8302 BFGS: 51 18:13:45 -333.209413 2.6026 BFGS: 52 18:13:45 -333.218174 0.7146 BFGS: 53 18:13:45 -333.226719 0.6673 BFGS: 54 18:13:46 -333.243099 1.6125 BFGS: 55 18:13:46 -333.258024 2.0902 BFGS: 56 18:13:46 -333.271211 2.3354 BFGS: 57 18:13:46 -333.282136 2.4796 BFGS: 58 18:13:46 -333.290856 2.4523 BFGS: 59 18:13:46 -333.297924 2.1547 BFGS: 60 18:13:46 -333.303816 1.7415 BFGS: 61 18:13:47 -333.308876 1.4314 BFGS: 62 18:13:47 -333.313450 1.2406 BFGS: 63 18:13:47 -333.317747 1.1110 BFGS: 64 18:13:48 -333.321750 0.9862 BFGS: 65 18:13:48 -333.325229 0.8138 BFGS: 66 18:13:49 -333.327756 0.5400 BFGS: 67 18:13:50 -333.328733 0.1573 BFGS: 68 18:13:50 -333.328952 0.1623 BFGS: 69 18:13:51 -333.331120 0.7923 BFGS: 70 18:13:52 -333.332022 1.0815 BFGS: 71 18:13:52 -333.333516 0.5834 BFGS: 72 18:13:52 -333.333994 0.5137 BFGS: 73 18:13:53 -333.334227 0.1394 BFGS: 74 18:13:54 -333.334313 0.4341 BFGS: 75 18:13:54 -333.334719 0.7437 BFGS: 76 18:13:55 -333.335811 1.3409 BFGS: 77 18:13:55 -333.338099 1.6031 BFGS: 78 18:13:56 -333.343453 1.6172 BFGS: 79 18:13:56 -333.347385 0.8076 BFGS: 80 18:13:57 -333.348814 0.0589 BFGS: 81 18:13:57 -333.349133 0.0969 BFGS: 82 18:13:58 -333.349282 0.1017 BFGS: 83 18:13:58 -333.349440 0.0751 BFGS: 84 18:13:59 -333.349700 0.0898 BFGS: 85 18:13:59 -333.350587 0.2127 BFGS: 86 18:14:00 -333.351341 0.9694 BFGS: 87 18:14:00 -333.351252 0.1700 BFGS: 88 18:14:00 -333.351528 0.1774 BFGS: 89 18:14:01 -333.351603 0.1882 BFGS: 90 18:14:01 -333.351639 0.1785 BFGS: 91 18:14:02 -333.351656 0.1786 BFGS: 92 18:14:02 -333.353848 0.9159 BFGS: 93 18:14:02 -333.355525 1.5726 BFGS: 94 18:14:03 -333.357888 2.0578 BFGS: 95 18:14:03 -333.361481 2.3467 BFGS: 96 18:14:04 -333.364830 2.9135 BFGS: 97 18:14:04 -333.369067 2.3457 BFGS: 98 18:14:05 -333.373112 2.4848 BFGS: 99 18:14:05 -333.377333 1.2556 BFGS: 100 18:14:06 -333.378854 0.6000 BFGS: 101 18:14:06 -333.379030 0.1699 BFGS: 102 18:14:07 -333.379072 0.0772 BFGS: 103 18:14:07 -333.379080 0.0453 BFGS: 104 18:14:08 -333.379080 0.0186 BFGS: 105 18:14:08 -333.379080 0.0009 BFGS: 106 18:14:09 -333.379080 0.0000 BFGS: 107 18:14:09 -333.379080 0.0000 BFGS: 108 18:14:10 -333.379080 0.0000 BFGS: 109 18:14:10 -333.379080 0.0000 BFGS: 110 18:14:11 -333.379080 0.0000 Minimization converged after 110 steps. Maximum force component: 8.763147308274132e-09 eV/Angstrom Maximum stress component: 7.90659647886438e-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] [6.81418386e-17 1.36283677e-16 1.46731166e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.66271952e-32 0.00000000e+00 1.01678268e-01] [9.08557849e-17 1.81711570e-16 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([[5.587162685963743, 1.5248940616240086e-17, 1.0708453763297531e-35], [-2.7935813429818714, 4.838624821121093, 8.494893192162519e-36], [-1.1908037612881269e-35, 8.950393680784846e-36, 12.475141623410618]]) forces = [[-1.57118807e-09 9.07125856e-10 -5.87922315e-10] [-1.94791695e-25 -1.81425171e-09 -5.87922315e-10] [ 1.57118807e-09 9.07125856e-10 -5.87922315e-10] [ 1.57118807e-09 -9.07125856e-10 5.87922315e-10] [-1.57118807e-09 -9.07125856e-10 5.87922315e-10] [-2.38482616e-25 1.81425171e-09 5.87922315e-10] [-1.57118807e-09 9.07125856e-10 -5.87922315e-10] [ 5.89702540e-25 -1.81425171e-09 -5.87922315e-10] [ 1.57118807e-09 9.07125856e-10 -5.87922315e-10] [ 1.57118807e-09 -9.07125856e-10 5.87922315e-10] [-1.57118807e-09 -9.07125856e-10 5.87922315e-10] [-1.20034581e-26 1.81425171e-09 5.87922315e-10] [-1.57118807e-09 9.07125856e-10 -5.87922315e-10] [ 6.52072922e-25 -1.81425171e-09 -5.87922315e-10] [ 1.57118807e-09 9.07125856e-10 -5.87922315e-10] [ 1.57118807e-09 -9.07125856e-10 5.87922315e-10] [-1.57118807e-09 -9.07125856e-10 5.87922315e-10] [-9.40922463e-25 1.81425171e-09 5.87922315e-10] [ 1.23021365e-09 -7.10264182e-10 -1.00768583e-09] [-3.29388347e-25 1.42052836e-09 -1.00768583e-09] [-1.23021365e-09 -7.10264182e-10 -1.00768583e-09] [-1.23021365e-09 7.10264182e-10 1.00768583e-09] [ 1.23021365e-09 7.10264182e-10 1.00768583e-09] [-4.55105888e-25 -1.42052836e-09 1.00768583e-09] [ 1.23021365e-09 -7.10264182e-10 -1.00768583e-09] [ 2.48310735e-25 1.42052836e-09 -1.00768583e-09] [-1.23021365e-09 -7.10264182e-10 -1.00768583e-09] [-1.23021365e-09 7.10264182e-10 1.00768583e-09] [ 1.23021365e-09 7.10264182e-10 1.00768583e-09] [ 2.88361153e-25 -1.42052836e-09 1.00768583e-09] [ 1.23021365e-09 -7.10264182e-10 -1.00768583e-09] [ 2.89337929e-25 1.42052836e-09 -1.00768583e-09] [-1.23021365e-09 -7.10264182e-10 -1.00768583e-09] [-1.23021365e-09 7.10264182e-10 1.00768583e-09] [ 1.23021365e-09 7.10264182e-10 1.00768583e-09] [ 1.02909189e-25 -1.42052836e-09 1.00768583e-09] [ 2.13760804e-63 -1.60668232e-63 -2.23940870e-27] [ 5.34402010e-64 -4.01670580e-64 -5.59852175e-28] [ 2.13760804e-63 -1.60668232e-63 -2.23940870e-27] [ 7.34582369e-31 -8.48222657e-31 8.76314731e-09] [-7.34582369e-31 4.24111328e-31 -8.76314731e-09] [ 2.44860790e-31 -4.24111328e-31 8.76314731e-09] [-2.44860790e-31 4.24111328e-31 -8.76314731e-09] [-8.36478582e-45 6.28719262e-45 8.76314731e-09] [-4.28506382e-31 7.42194825e-31 -8.76314731e-09]] stress = [ 7.90659648e-11 7.90659648e-11 -6.85402879e-11 2.17811973e-33 -1.38153110e-45 -9.83232609e-27] energy per atom = -7.252461670962307 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0