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 18:00:09 -64.354704 6.427449 BFGS: 1 18:00:09 -65.522740 3.239943 BFGS: 2 18:00:09 -65.355389 4.965316 BFGS: 3 18:00:10 -65.050807 8.616191 BFGS: 4 18:00:10 -65.672240 2.764680 BFGS: 5 18:00:10 -65.409898 5.665177 BFGS: 6 18:00:10 -65.621414 2.050581 BFGS: 7 18:00:10 -65.596378 3.101164 BFGS: 8 18:00:11 -65.715183 2.322619 BFGS: 9 18:00:11 -65.692000 4.862103 BFGS: 10 18:00:11 -65.732793 0.848626 BFGS: 11 18:00:11 -65.734276 1.190436 BFGS: 12 18:00:11 -65.736517 0.453287 BFGS: 13 18:00:12 -65.735448 0.654852 BFGS: 14 18:00:12 -65.738127 0.063449 BFGS: 15 18:00:12 -65.738282 0.072112 BFGS: 16 18:00:12 -65.738709 0.089197 BFGS: 17 18:00:13 -65.739194 0.136899 BFGS: 18 18:00:13 -65.739917 0.126752 BFGS: 19 18:00:13 -65.740225 0.098756 BFGS: 20 18:00:14 -65.740356 0.011417 BFGS: 21 18:00:14 -65.740361 0.007527 BFGS: 22 18:00:14 -65.740363 0.006696 BFGS: 23 18:00:14 -65.740364 0.005372 BFGS: 24 18:00:14 -65.740367 0.006694 BFGS: 25 18:00:15 -65.740369 0.005784 BFGS: 26 18:00:15 -65.740370 0.002770 BFGS: 27 18:00:15 -65.740370 0.000585 BFGS: 28 18:00:15 -65.740370 0.000314 BFGS: 29 18:00:15 -65.740370 0.000150 BFGS: 30 18:00:16 -65.740370 0.000028 BFGS: 31 18:00:16 -65.740370 0.000003 BFGS: 32 18:00:16 -65.740370 0.000001 BFGS: 33 18:00:16 -65.740370 0.000000 BFGS: 34 18:00:16 -65.740370 0.000000 BFGS: 35 18:00:17 -65.740370 0.000000 BFGS: 36 18:00:17 -65.740370 0.000000 BFGS: 37 18:00:17 -65.740370 0.000000 BFGS: 38 18:00:17 -65.740370 0.000000 BFGS: 39 18:00:17 -65.740370 0.000000 BFGS: 40 18:00:17 -65.740370 0.000000 BFGS: 41 18:00:18 -65.740370 0.000000 BFGS: 42 18:00:18 -65.740370 0.000000 BFGS: 43 18:00:18 -65.740370 0.000000 BFGS: 44 18:00:18 -65.740370 0.000000 Minimization converged after 44 steps. Maximum force component: 6.385557749631684e-09 eV/Angstrom Maximum stress component: 2.933745763108223e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.72450975e-01] [0.00000000e+00 5.00000000e-01 6.42642484e-01] [5.00000000e-01 0.00000000e+00 3.43032042e-01] [5.00000000e-01 5.00000000e-01 5.94124546e-01] [2.60570635e-01 2.92698353e-36 9.58044547e-02] [7.39429365e-01 1.28070105e-34 9.58044547e-02] [2.52934169e-01 5.00000000e-01 8.55370522e-01] [7.47065831e-01 5.00000000e-01 8.55370522e-01]] cellpar = Cell([5.176089888742704, 2.5400697417645675, 3.6837223501580336]) forces = [[ 0.00000000e+00 0.00000000e+00 3.23725314e-09] [ 0.00000000e+00 0.00000000e+00 -6.38555775e-09] [ 0.00000000e+00 0.00000000e+00 3.29380972e-10] [ 0.00000000e+00 0.00000000e+00 -1.14591512e-10] [-2.87263005e-09 0.00000000e+00 2.33783430e-09] [ 2.87263005e-09 0.00000000e+00 2.33783430e-09] [-3.53132205e-10 0.00000000e+00 -8.71098683e-10] [ 3.53132205e-10 0.00000000e+00 -8.71098683e-10]] stress = [9.73466533e-11 1.66484646e-11 2.93374576e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.04573507774517 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0