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 14:47:31 -330.460238 3.822912 BFGS: 1 14:47:32 -331.435777 2.976205 BFGS: 2 14:47:32 -329.441544 3.611198 BFGS: 3 14:47:32 -329.940333 7.738647 BFGS: 4 14:47:32 -329.522140 5.588688 BFGS: 5 14:47:32 -330.431250 2.333490 BFGS: 6 14:47:32 -331.557712 21.385804 BFGS: 7 14:47:32 -330.171464 7.579870 BFGS: 8 14:47:33 -331.798185 3.738155 BFGS: 9 14:47:33 -329.478553 1.949263 BFGS: 10 14:47:33 -330.874109 13.997602 BFGS: 11 14:47:33 -329.042524 6.110092 BFGS: 12 14:47:34 -332.248823 10.807235 BFGS: 13 14:47:34 -328.056444 3.898189 BFGS: 14 14:47:34 -329.788298 4.320065 BFGS: 15 14:47:34 -330.471275 10.478574 BFGS: 16 14:47:35 -331.911627 24.693777 BFGS: 17 14:47:35 -332.053123 3.522769 BFGS: 18 14:47:35 -332.631450 10.541179 BFGS: 19 14:47:35 -329.106275 4.990406 BFGS: 20 14:47:35 -330.546096 14.297952 BFGS: 21 14:47:36 -329.522330 5.568590 BFGS: 22 14:47:36 -332.576560 5.247374 BFGS: 23 14:47:36 -328.237356 5.781282 BFGS: 24 14:47:36 -330.389550 13.244102 BFGS: 25 14:47:36 -330.208883 7.451772 BFGS: 26 14:47:36 -332.787613 9.983326 BFGS: 27 14:47:36 -328.172596 7.859838 BFGS: 28 14:47:36 -330.546073 16.141388 BFGS: 29 14:47:37 -330.657828 7.024572 BFGS: 30 14:47:37 -332.692299 2.566752 BFGS: 31 14:47:37 -329.802166 12.314719 BFGS: 32 14:47:37 -332.100789 35.707427 BFGS: 33 14:47:37 -328.635534 6.099628 BFGS: 34 14:47:37 -331.822341 9.521471 BFGS: 35 14:47:37 -332.276173 37.819353 BFGS: 36 14:47:37 -332.444345 7.298222 BFGS: 37 14:47:37 -332.610754 2.441529 BFGS: 38 14:47:38 -328.212455 7.031445 BFGS: 39 14:47:38 -331.793207 32.486697 BFGS: 40 14:47:38 -329.687859 5.343268 BFGS: 41 14:47:38 -332.201695 7.996447 BFGS: 42 14:47:38 -332.949443 7.450463 BFGS: 43 14:47:38 -331.044926 24.705720 BFGS: 44 14:47:39 -332.999881 21.540445 BFGS: 45 14:47:39 -332.135345 40.976521 BFGS: 46 14:47:39 -333.042488 23.941577 BFGS: 47 14:47:39 -333.085653 29.514487 BFGS: 48 14:47:39 -333.175196 5.905978 BFGS: 49 14:47:39 -333.188037 0.806998 BFGS: 50 14:47:39 -333.200597 2.830182 BFGS: 51 14:47:40 -333.209413 2.602595 BFGS: 52 14:47:40 -333.218174 0.714603 BFGS: 53 14:47:40 -333.226719 0.667264 BFGS: 54 14:47:40 -333.243099 1.612535 BFGS: 55 14:47:40 -333.258024 2.090237 BFGS: 56 14:47:40 -333.271211 2.335411 BFGS: 57 14:47:40 -333.282136 2.479646 BFGS: 58 14:47:40 -333.290856 2.452267 BFGS: 59 14:47:40 -333.297924 2.154727 BFGS: 60 14:47:41 -333.303816 1.741464 BFGS: 61 14:47:41 -333.308876 1.431436 BFGS: 62 14:47:41 -333.313450 1.240571 BFGS: 63 14:47:41 -333.317747 1.111005 BFGS: 64 14:47:41 -333.321750 0.986214 BFGS: 65 14:47:41 -333.325229 0.813751 BFGS: 66 14:47:41 -333.327756 0.540011 BFGS: 67 14:47:41 -333.328733 0.157319 BFGS: 68 14:47:41 -333.328952 0.162322 BFGS: 69 14:47:41 -333.331120 0.792341 BFGS: 70 14:47:42 -333.332022 1.081459 BFGS: 71 14:47:42 -333.333516 0.583445 BFGS: 72 14:47:42 -333.333994 0.513666 BFGS: 73 14:47:42 -333.334227 0.139360 BFGS: 74 14:47:42 -333.334313 0.434118 BFGS: 75 14:47:42 -333.334719 0.743712 BFGS: 76 14:47:42 -333.335811 1.340949 BFGS: 77 14:47:42 -333.338099 1.603131 BFGS: 78 14:47:42 -333.343453 1.617166 BFGS: 79 14:47:42 -333.347385 0.807649 BFGS: 80 14:47:43 -333.348814 0.058919 BFGS: 81 14:47:43 -333.349133 0.096871 BFGS: 82 14:47:43 -333.349282 0.101681 BFGS: 83 14:47:43 -333.349440 0.075084 BFGS: 84 14:47:43 -333.349700 0.089758 BFGS: 85 14:47:43 -333.350587 0.212724 BFGS: 86 14:47:43 -333.351341 0.969406 BFGS: 87 14:47:43 -333.351252 0.169986 BFGS: 88 14:47:43 -333.351528 0.177354 BFGS: 89 14:47:43 -333.351603 0.188215 BFGS: 90 14:47:44 -333.351639 0.178473 BFGS: 91 14:47:44 -333.351656 0.178618 BFGS: 92 14:47:44 -333.353848 0.915912 BFGS: 93 14:47:44 -333.355525 1.572573 BFGS: 94 14:47:44 -333.357888 2.057806 BFGS: 95 14:47:44 -333.361481 2.346697 BFGS: 96 14:47:44 -333.364830 2.913503 BFGS: 97 14:47:44 -333.369067 2.345726 BFGS: 98 14:47:44 -333.373112 2.484783 BFGS: 99 14:47:45 -333.377333 1.255622 BFGS: 100 14:47:45 -333.378854 0.599975 BFGS: 101 14:47:45 -333.379030 0.169920 BFGS: 102 14:47:45 -333.379072 0.077197 BFGS: 103 14:47:45 -333.379080 0.045323 BFGS: 104 14:47:45 -333.379080 0.018637 BFGS: 105 14:47:45 -333.379080 0.000874 BFGS: 106 14:47:45 -333.379080 0.000005 BFGS: 107 14:47:45 -333.379080 0.000003 BFGS: 108 14:47:45 -333.379080 0.000000 BFGS: 109 14:47:45 -333.379080 0.000000 BFGS: 110 14:47:46 -333.379080 0.000000 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