element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:29:54 -130.795487 4.2634 BFGS: 1 16:29:54 -130.486766 15.4762 BFGS: 2 16:29:54 -130.882878 6.6677 BFGS: 3 16:29:54 -132.277255 2.9018 BFGS: 4 16:29:54 -132.433447 2.3465 BFGS: 5 16:29:54 -132.491704 1.3436 BFGS: 6 16:29:54 -132.514935 0.4296 BFGS: 7 16:29:54 -132.527663 0.8602 BFGS: 8 16:29:54 -132.546467 1.0326 BFGS: 9 16:29:54 -132.570214 0.7417 BFGS: 10 16:29:54 -132.586118 0.2773 BFGS: 11 16:29:54 -132.602302 0.7307 BFGS: 12 16:29:54 -132.623626 1.2141 BFGS: 13 16:29:55 -132.642060 1.2584 BFGS: 14 16:29:55 -132.651279 0.7105 BFGS: 15 16:29:55 -132.655596 0.0990 BFGS: 16 16:29:55 -132.655763 0.0409 BFGS: 17 16:29:55 -132.655827 0.0449 BFGS: 18 16:29:55 -132.655892 0.0427 BFGS: 19 16:29:55 -132.656003 0.0639 BFGS: 20 16:29:55 -132.656241 0.1077 BFGS: 21 16:29:55 -132.656687 0.1456 BFGS: 22 16:29:55 -132.657268 0.1421 BFGS: 23 16:29:55 -132.657681 0.0814 BFGS: 24 16:29:55 -132.657804 0.0169 BFGS: 25 16:29:55 -132.657813 0.0022 BFGS: 26 16:29:55 -132.657813 0.0007 BFGS: 27 16:29:55 -132.657813 0.0002 BFGS: 28 16:29:55 -132.657813 0.0000 BFGS: 29 16:29:56 -132.657813 0.0000 BFGS: 30 16:29:56 -132.657813 0.0000 BFGS: 31 16:29:56 -132.657813 0.0000 BFGS: 32 16:29:56 -132.657813 0.0000 Minimization converged after 32 steps. Maximum force component: 3.1344452287507225e-09 eV/Angstrom Maximum stress component: 4.452081011364995e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.15619503] [0.75 0.75 0.15619503] [0.75 0.25 0.84380497] [0.25 0.75 0.84380497] [0.75 0.75 0.84380497] [0.25 0.25 0.84380497] [0.25 0.75 0.15619503] [0.75 0.25 0.15619503] [1. 0.83846918 0.68296788] [1. 0.16153082 0.68296788] [1. 0.83846918 0.31703212] [1. 0.16153082 0.31703212] [0.5 0.33846918 0.68296788] [0.5 0.66153082 0.68296788] [0.5 0.33846918 0.31703212] [0.5 0.66153082 0.31703212]] cellpar = Cell([[4.846485810720297, 8.008375664024802e-37, 0.0], [1.0791956712794846e-35, 5.501089137257887, 0.0], [0.0, 0.0, 4.411164178363981]]) forces = [[-1.91160159e-30 -3.79714489e-30 -3.13444523e-09] [-1.91160159e-30 2.16979708e-30 -3.13444523e-09] [ 1.33021137e-67 6.78061587e-32 3.13444523e-09] [ 1.91160159e-30 3.15874724e-67 3.13444523e-09] [-1.91160159e-30 1.08489854e-30 3.13444523e-09] [ 2.12833819e-66 1.08489854e-30 3.13444523e-09] [-3.82320318e-30 -6.31749448e-67 -3.13444523e-09] [-6.21270517e-30 1.15270470e-30 -3.13444523e-09] [ 3.82320318e-30 4.51513467e-10 -1.99438178e-09] [-3.82320318e-30 -4.51513467e-10 -1.99438178e-09] [-3.82320318e-30 4.51513467e-10 1.99438178e-09] [ 3.82320318e-30 -4.51513467e-10 1.99438178e-09] [ 3.82320318e-30 4.51513467e-10 -1.99438178e-09] [-3.82320318e-30 -4.51513467e-10 -1.99438178e-09] [-4.77900398e-30 4.51513467e-10 1.99438178e-09] [ 3.82320318e-30 -4.51513467e-10 1.99438178e-09]] stress = [-4.45208101e-10 -1.89812476e-10 -6.83377057e-11 0.00000000e+00 0.00000000e+00 -5.91772530e-32] energy per atom = -8.182877274799964 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:30:01 -123.856308 4.1779 BFGS: 1 16:30:01 -124.512952 4.5448 BFGS: 2 16:30:01 -123.030234 9.4841 BFGS: 3 16:30:01 -124.654464 3.8335 BFGS: 4 16:30:01 -124.609431 4.0923 BFGS: 5 16:30:01 -124.977894 2.3324 BFGS: 6 16:30:01 -125.122488 2.7217 BFGS: 7 16:30:01 -125.256017 1.4312 BFGS: 8 16:30:01 -125.342062 1.8537 BFGS: 9 16:30:01 -125.450511 1.5865 BFGS: 10 16:30:01 -125.534183 1.3492 BFGS: 11 16:30:01 -125.601221 1.0921 BFGS: 12 16:30:01 -125.652378 0.8172 BFGS: 13 16:30:01 -125.687870 0.5378 BFGS: 14 16:30:01 -125.707121 0.2279 BFGS: 15 16:30:01 -125.710349 0.1421 BFGS: 16 16:30:01 -125.711300 0.1708 BFGS: 17 16:30:01 -125.713346 0.3086 BFGS: 18 16:30:01 -125.717006 0.2905 BFGS: 19 16:30:01 -125.727114 0.3266 BFGS: 20 16:30:02 -125.735641 0.3267 BFGS: 21 16:30:02 -125.741174 0.3240 BFGS: 22 16:30:02 -125.745056 0.2449 BFGS: 23 16:30:02 -125.747368 0.1196 BFGS: 24 16:30:02 -125.748110 0.0742 BFGS: 25 16:30:02 -125.748304 0.0726 BFGS: 26 16:30:02 -125.748907 0.0628 BFGS: 27 16:30:02 -125.749604 0.0924 BFGS: 28 16:30:02 -125.752398 0.1949 BFGS: 29 16:30:02 -125.755683 0.2742 BFGS: 30 16:30:02 -125.759119 0.3370 BFGS: 31 16:30:02 -125.762722 0.3938 BFGS: 32 16:30:02 -125.766454 0.4487 BFGS: 33 16:30:02 -125.770284 0.5039 BFGS: 34 16:30:02 -125.774188 0.5602 BFGS: 35 16:30:02 -125.778148 0.6181 BFGS: 36 16:30:02 -125.782151 0.6776 BFGS: 37 16:30:02 -125.786188 0.7389 BFGS: 38 16:30:02 -125.790249 0.8017 BFGS: 39 16:30:02 -125.794331 0.8658 BFGS: 40 16:30:02 -125.798428 0.9310 BFGS: 41 16:30:02 -125.802541 0.9968 BFGS: 42 16:30:02 -125.806670 1.0629 BFGS: 43 16:30:02 -125.810819 1.1286 BFGS: 44 16:30:02 -125.814996 1.1933 BFGS: 45 16:30:02 -125.819211 1.2566 BFGS: 46 16:30:03 -125.823475 1.3177 BFGS: 47 16:30:03 -125.827806 1.3760 BFGS: 48 16:30:03 -125.832222 1.4307 BFGS: 49 16:30:03 -125.836744 1.4814 BFGS: 50 16:30:03 -125.841395 1.5272 BFGS: 51 16:30:03 -125.846199 1.5677 BFGS: 52 16:30:03 -125.851183 1.6023 BFGS: 53 16:30:03 -125.856371 1.6305 BFGS: 54 16:30:03 -125.861788 1.6519 BFGS: 55 16:30:03 -125.867456 1.6660 BFGS: 56 16:30:03 -125.873395 1.6725 BFGS: 57 16:30:03 -125.879621 1.6711 BFGS: 58 16:30:03 -125.886147 1.6616 BFGS: 59 16:30:03 -125.892978 1.6437 BFGS: 60 16:30:03 -125.900111 1.6174 BFGS: 61 16:30:03 -125.907554 1.5968 BFGS: 62 16:30:03 -125.915442 1.4883 BFGS: 63 16:30:03 -125.922814 1.4918 BFGS: 64 16:30:03 -125.930803 1.4185 BFGS: 65 16:30:03 -125.938743 1.3729 BFGS: 66 16:30:03 -125.946928 1.2977 BFGS: 67 16:30:03 -125.955037 1.2292 BFGS: 68 16:30:03 -125.963124 1.1456 BFGS: 69 16:30:04 -125.970970 1.0650 BFGS: 70 16:30:04 -125.978563 0.9759 BFGS: 71 16:30:04 -125.985739 0.8907 BFGS: 72 16:30:04 -125.992494 0.8001 BFGS: 73 16:30:04 -125.998706 0.7154 BFGS: 74 16:30:04 -126.004405 0.6254 BFGS: 75 16:30:04 -126.009480 0.5446 BFGS: 76 16:30:04 -126.014010 0.4539 BFGS: 77 16:30:04 -126.017841 0.3818 BFGS: 78 16:30:04 -126.021143 0.2805 BFGS: 79 16:30:04 -126.023598 0.2371 BFGS: 80 16:30:04 -126.025629 0.1285 BFGS: 81 16:30:04 -126.026547 0.1471 BFGS: 82 16:30:04 -126.026981 0.1143 BFGS: 83 16:30:04 -126.027067 0.0281 BFGS: 84 16:30:04 -126.027096 0.0258 BFGS: 85 16:30:04 -126.027123 0.0095 BFGS: 86 16:30:04 -126.027126 0.0025 BFGS: 87 16:30:04 -126.027126 0.0005 BFGS: 88 16:30:04 -126.027126 0.0004 BFGS: 89 16:30:05 -126.027126 0.0001 BFGS: 90 16:30:05 -126.027126 0.0000 BFGS: 91 16:30:05 -126.027126 0.0000 BFGS: 92 16:30:05 -126.027126 0.0000 BFGS: 93 16:30:05 -126.027126 0.0000 BFGS: 94 16:30:05 -126.027126 0.0000 BFGS: 95 16:30:05 -126.027126 0.0000 Minimization converged after 95 steps. Maximum force component: 5.496356007691751e-09 eV/Angstrom Maximum stress component: 4.2984930315101695e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.30079791e-01] [7.50000000e-01 7.50000000e-01 1.30079791e-01] [7.50000000e-01 2.50000000e-01 8.69920209e-01] [2.50000000e-01 7.50000000e-01 8.69920209e-01] [7.50000000e-01 7.50000000e-01 8.69920209e-01] [2.50000000e-01 2.50000000e-01 8.69920209e-01] [2.50000000e-01 7.50000000e-01 1.30079791e-01] [7.50000000e-01 2.50000000e-01 1.30079791e-01] [9.03851199e-17 1.35002561e-01 7.63130310e-01] [9.03851199e-17 8.64997439e-01 7.63130310e-01] [9.03851199e-17 1.35002561e-01 2.36869690e-01] [9.03851199e-17 8.64997439e-01 2.36869690e-01] [5.00000000e-01 6.35002561e-01 7.63130310e-01] [5.00000000e-01 3.64997439e-01 7.63130310e-01] [5.00000000e-01 6.35002561e-01 2.36869690e-01] [5.00000000e-01 3.64997439e-01 2.36869690e-01]] cellpar = Cell([[4.783989688961089, 1.5239614489109154e-36, 0.0], [2.028666868086719e-35, 5.270337891958437, 0.0], [0.0, 0.0, 5.546419822171921]]) forces = [[-1.50956097e-29 8.31512704e-30 1.91049475e-09] [-4.90607317e-29 1.45514723e-29 1.91049475e-09] [-5.28346341e-29 -1.24726906e-29 -1.91049475e-09] [ 1.88695122e-30 1.66302541e-29 -1.91049475e-09] [ 3.01912195e-29 1.03939088e-29 -1.91049475e-09] [-3.01912195e-29 -8.31512704e-30 -1.91049475e-09] [-7.54780487e-30 -1.14332997e-29 1.91049475e-09] [-4.80100795e-65 -1.24726906e-29 1.91049475e-09] [-2.11566612e-44 -5.49635601e-09 2.63151538e-09] [ 2.11566612e-44 5.49635601e-09 2.63151538e-09] [ 1.88695122e-30 -5.49635601e-09 -2.63151538e-09] [-1.88695122e-30 5.49635601e-09 -2.63151538e-09] [-2.11566612e-44 -5.49635601e-09 2.63151538e-09] [ 2.11566612e-44 5.49635601e-09 2.63151538e-09] [-2.11566612e-44 -5.49635601e-09 -2.63151538e-09] [-3.77390244e-30 5.49635601e-09 -2.63151538e-09]] stress = [3.44050187e-10 4.29849303e-10 1.13941412e-10 0.00000000e+00 0.00000000e+00 7.82189079e-33] energy per atom = -7.768459351646784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1