element(s): ['C'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5727'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]] ========================================= Step Time Energy fmax BFGS: 0 16:26:40 -66.695250 8.845054 BFGS: 1 16:26:41 -68.005559 8.637849 BFGS: 2 16:26:41 -69.305815 8.933656 BFGS: 3 16:26:42 -69.858055 3.246480 BFGS: 4 16:26:42 -69.968440 1.330775 BFGS: 5 16:26:42 -69.941971 3.528254 BFGS: 6 16:26:42 -69.974464 0.211642 BFGS: 7 16:26:42 -69.974599 0.023341 BFGS: 8 16:26:42 -69.974600 0.000329 BFGS: 9 16:26:42 -69.974600 0.000000 BFGS: 10 16:26:42 -69.974600 0.000000 Minimization converged after 10 steps. Maximum force component: 6.68609434806319e-30 eV/Angstrom Maximum stress component: 1.8992974096241046e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 3.08148791e-33 3.77737359e-33] [3.46667390e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.26739873e-33] [5.00000000e-01 2.22686810e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[3.632413505787803, 1.1319078946222601e-33, -4.908202016988948e-34], [-1.9794467253422073e-33, 3.632413505787803, 4.08012665099275e-19], [-1.7911864566561756e-33, 4.080126650992735e-19, 3.632413505787803]]) forces = [[ 7.16367252e-31 4.89517622e-30 3.58183626e-31] [-1.91031267e-30 -6.56669981e-30 1.91031267e-30] [ 3.94001988e-30 3.34304717e-30 1.79091813e-30] [-2.50728538e-30 -5.96972710e-31 2.62667992e-30] [ 5.25335984e-30 -1.13424815e-30 -1.91031267e-30] [-6.68609435e-30 -4.83547895e-30 -5.96972710e-31] [ 5.79063528e-30 -2.74607446e-30 -1.91031267e-30] [-3.94001988e-30 -5.67124074e-31 -2.02970721e-30]] stress = [1.89929741e-12 1.89929741e-12 1.89929741e-12 1.47320596e-28 6.22785707e-34 1.46875657e-49] energy per atom = -8.57207882137123 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0