element(s): ['B', 'C'] AFLOW prototype label: AB7_hP8_156_b_4ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5356', '3.3601514', '0.24492455', '0.42631664', '0.93646395', '0.76101855', '0.67747628', '0.48775727', '8.8222396e-05', '0.18348453'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 6.7747628e-01] [0.0000000e+00 0.0000000e+00 2.4492455e-01] [0.0000000e+00 0.0000000e+00 4.2631664e-01] [0.0000000e+00 0.0000000e+00 9.3646395e-01] [0.0000000e+00 0.0000000e+00 7.6101855e-01] [3.3333333e-01 6.6666667e-01 4.8775727e-01] [6.6666667e-01 3.3333333e-01 8.8222396e-05] [6.6666667e-01 3.3333333e-01 1.8348453e-01]] spacegroup = 156 cell = [[2.5356, 0, 0], [-1.2678, 2.1958940138358, 0], [0, 0, 8.52]] ========================================= Step Time Energy fmax BFGS: 0 09:29:37 -49.533289 1.9040 BFGS: 1 09:29:37 -49.598793 0.7243 BFGS: 2 09:29:37 -49.628595 0.6714 BFGS: 3 09:29:37 -49.679107 0.7339 BFGS: 4 09:29:37 -49.704564 0.7783 BFGS: 5 09:29:37 -49.720532 0.4282 BFGS: 6 09:29:37 -49.726126 0.2445 BFGS: 7 09:29:37 -49.729215 0.2414 BFGS: 8 09:29:37 -49.731663 0.1634 BFGS: 9 09:29:37 -49.732614 0.1012 BFGS: 10 09:29:37 -49.733038 0.0931 BFGS: 11 09:29:37 -49.733460 0.0816 BFGS: 12 09:29:37 -49.733981 0.0788 BFGS: 13 09:29:37 -49.734372 0.0670 BFGS: 14 09:29:37 -49.734510 0.0250 BFGS: 15 09:29:37 -49.734535 0.0118 BFGS: 16 09:29:37 -49.734542 0.0078 BFGS: 17 09:29:37 -49.734546 0.0042 BFGS: 18 09:29:37 -49.734547 0.0013 BFGS: 19 09:29:37 -49.734547 0.0005 BFGS: 20 09:29:37 -49.734547 0.0001 BFGS: 21 09:29:37 -49.734547 0.0000 BFGS: 22 09:29:37 -49.734547 0.0000 BFGS: 23 09:29:37 -49.734547 0.0000 BFGS: 24 09:29:37 -49.734547 0.0000 BFGS: 25 09:29:37 -49.734547 0.0000 Minimization converged after 25 steps. Maximum force component: 8.252948435760743e-09 eV/Angstrom Maximum stress component: 1.6306483475092093e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 6.80099268e-01] [9.99999997e-01 3.33333341e-09 2.44894265e-01] [9.99999997e-01 3.33333341e-09 4.30877662e-01] [9.99999997e-01 3.33333341e-09 9.36929729e-01] [9.99999997e-01 3.33333341e-09 7.53298064e-01] [3.33333330e-01 6.66666670e-01 4.89156351e-01] [6.66666663e-01 3.33333337e-01 9.98392408e-01] [6.66666663e-01 3.33333337e-01 1.83882245e-01]] cellpar = Cell([[2.592437294468699, 1.5400287226732305e-18, -1.4284080457488375e-38], [-1.2962186472343495, 2.245116554728093, 2.056006693859106e-37], [-4.725903612126834e-38, -1.869471598285855e-37, 8.521517447909641]]) forces = [[-4.33332946e-47 -1.71417723e-46 7.81364701e-09] [-2.43592228e-47 -9.63601437e-47 4.39233550e-09] [ 3.32832551e-48 1.31661805e-47 -6.00147321e-10] [-3.72902679e-47 -1.47512735e-46 6.72399809e-09] [ 3.91445007e-47 1.54847704e-46 -7.05834424e-09] [ 4.57695933e-47 1.81055226e-46 -8.25294844e-09] [ 1.26260222e-47 4.99459826e-47 -2.27666236e-09] [ 4.11438013e-48 1.62756531e-47 -7.41884831e-10]] stress = [ 1.63064835e-10 1.63064835e-10 -7.74500101e-11 -2.82827562e-46 -1.01107593e-46 -1.76939705e-26] energy per atom = -6.216818365691025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0