element(s): ['B', 'C'] AFLOW prototype label: AB7_oP8_25_a_bcdef Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1245', '0.49076007', '0.71878232', '0.34398855', '0.63805088', '0.35539998', '0.59810497', '0.25846126', '0.10141967', '0.25424919', '0.85810814'] 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. 0. 0.34398855] [0. 0.5 0.63805088] [0.5 0. 0.35539998] [0.5 0.5 0.59810497] [0.25846126 0. 0.10141967] [0.25424919 0.5 0.85810814]] spacegroup = 25 cell = [[5.1245, 0, 0], [0, 2.5149, 0], [0, 0, 3.6834]] ========================================= Step Time Energy fmax BFGS: 0 09:31:39 -64.354704 6.4274 BFGS: 1 09:31:39 -65.522740 3.2399 BFGS: 2 09:31:39 -65.355389 4.9653 BFGS: 3 09:31:39 -65.050807 8.6162 BFGS: 4 09:31:39 -65.672240 2.7647 BFGS: 5 09:31:39 -65.409898 5.6652 BFGS: 6 09:31:39 -65.621414 2.0506 BFGS: 7 09:31:39 -65.596378 3.1012 BFGS: 8 09:31:39 -65.715183 2.3226 BFGS: 9 09:31:40 -65.692000 4.8621 BFGS: 10 09:31:40 -65.732793 0.8486 BFGS: 11 09:31:40 -65.734276 1.1904 BFGS: 12 09:31:40 -65.736517 0.4533 BFGS: 13 09:31:40 -65.735448 0.6549 BFGS: 14 09:31:40 -65.738127 0.0634 BFGS: 15 09:31:40 -65.738282 0.0721 BFGS: 16 09:31:40 -65.738709 0.0892 BFGS: 17 09:31:40 -65.739194 0.1369 BFGS: 18 09:31:40 -65.739917 0.1268 BFGS: 19 09:31:40 -65.740225 0.0988 BFGS: 20 09:31:40 -65.740356 0.0114 BFGS: 21 09:31:40 -65.740361 0.0075 BFGS: 22 09:31:40 -65.740363 0.0067 BFGS: 23 09:31:40 -65.740364 0.0054 BFGS: 24 09:31:41 -65.740367 0.0067 BFGS: 25 09:31:41 -65.740369 0.0058 BFGS: 26 09:31:41 -65.740370 0.0028 BFGS: 27 09:31:41 -65.740370 0.0006 BFGS: 28 09:31:41 -65.740370 0.0003 BFGS: 29 09:31:41 -65.740370 0.0001 BFGS: 30 09:31:41 -65.740370 0.0000 BFGS: 31 09:31:41 -65.740370 0.0000 BFGS: 32 09:31:41 -65.740370 0.0000 BFGS: 33 09:31:41 -65.740370 0.0000 BFGS: 34 09:31:41 -65.740370 0.0000 BFGS: 35 09:31:41 -65.740370 0.0000 BFGS: 36 09:31:41 -65.740370 0.0000 BFGS: 37 09:31:42 -65.740370 0.0000 BFGS: 38 09:31:42 -65.740370 0.0000 BFGS: 39 09:31:42 -65.740370 0.0000 BFGS: 40 09:31:42 -65.740370 0.0000 BFGS: 41 09:31:42 -65.740370 0.0000 BFGS: 42 09:31:42 -65.740370 0.0000 BFGS: 43 09:31:42 -65.740370 0.0000 BFGS: 44 09:31:42 -65.740370 0.0000 BFGS: 45 09:31:42 -65.740370 0.0000 BFGS: 46 09:31:42 -65.740370 0.0000 BFGS: 47 09:31:42 -65.740370 0.0000 BFGS: 48 09:31:42 -65.740370 0.0000 BFGS: 49 09:31:42 -65.740370 0.0000 BFGS: 50 09:31:42 -65.740370 0.0000 BFGS: 51 09:31:42 -65.740370 0.0000 BFGS: 52 09:31:43 -65.740370 0.0000 BFGS: 53 09:31:43 -65.740370 0.0000 BFGS: 54 09:31:43 -65.740370 0.0000 BFGS: 55 09:31:43 -65.740370 0.0000 BFGS: 56 09:31:43 -65.740370 0.0000 BFGS: 57 09:31:43 -65.740370 0.0000 BFGS: 58 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09:32:01 -65.740370 0.0000 BFGS: 303 09:32:02 -65.740370 0.0000 BFGS: 304 09:32:02 -65.740370 0.0000 BFGS: 305 09:32:02 -65.740370 0.0000 BFGS: 306 09:32:02 -65.740370 0.0000 BFGS: 307 09:32:02 -65.740370 0.0000 BFGS: 308 09:32:02 -65.740370 0.0000 BFGS: 309 09:32:02 -65.740370 0.0000 BFGS: 310 09:32:02 -65.740370 0.0000 BFGS: 311 09:32:02 -65.740370 0.0000 BFGS: 312 09:32:02 -65.740370 0.0000 BFGS: 313 09:32:02 -65.740370 0.0000 BFGS: 314 09:32:02 -65.740370 0.0000 BFGS: 315 09:32:02 -65.740370 0.0000 BFGS: 316 09:32:02 -65.740370 0.0000 Minimization converged after 316 steps. Maximum force component: 6.307408983908698e-09 eV/Angstrom Maximum stress component: 5.06220814988999e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.37245098] [0. 0.5 0.64264248] [0.5 0. 0.34303204] [0.5 0.5 0.59412455] [0.26057064 0. 0.09580445] [0.73942936 0. 0.09580445] [0.25293417 0.5 0.85537052] [0.74706583 0.5 0.85537052]] cellpar = Cell([5.176089888060246, 2.5400697408715165, 3.6837223520169977]) forces = [[ 0.00000000e+00 0.00000000e+00 2.98129868e-09] [ 0.00000000e+00 0.00000000e+00 1.66997054e-09] [ 0.00000000e+00 0.00000000e+00 3.63040933e-09] [ 0.00000000e+00 0.00000000e+00 9.17700225e-10] [ 1.22443453e-09 0.00000000e+00 1.70772233e-09] [-1.22443453e-09 0.00000000e+00 1.70772233e-09] [-2.56277538e-09 0.00000000e+00 -6.30740898e-09] [ 2.56277538e-09 0.00000000e+00 -6.30740898e-09]] stress = [-9.35782626e-11 -5.06220815e-10 -3.27606827e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.045735077627022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0