element(s): ['B', 'Hf'] AFLOW prototype label: A12B_cF52_225_h_b Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.83029062'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'Hf'] representative atom coordinates = [[0. 0.33029062 0.33029062] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[7.381, 0, 0], [0, 7.381, 0], [0, 0, 7.381]] ========================================= Step Time Energy fmax BFGS: 0 14:16:34 -330.695794 0.6876 BFGS: 1 14:16:34 -330.790469 0.5328 BFGS: 2 14:16:34 -330.828796 0.1753 BFGS: 3 14:16:35 -330.833747 0.1292 BFGS: 4 14:16:35 -330.834566 0.1319 BFGS: 5 14:16:35 -330.845593 0.1261 BFGS: 6 14:16:36 -330.852138 0.1242 BFGS: 7 14:16:36 -330.855467 0.0502 BFGS: 8 14:16:37 -330.855819 0.0086 BFGS: 9 14:16:37 -330.855836 0.0003 BFGS: 10 14:16:38 -330.855836 0.0000 BFGS: 11 14:16:38 -330.855836 0.0000 BFGS: 12 14:16:38 -330.855836 0.0000 BFGS: 13 14:16:39 -330.855836 0.0000 Minimization converged after 13 steps. Maximum force component: 2.605297866051691e-11 eV/Angstrom Maximum stress component: 5.6331403066784165e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'Hf', 'Hf', 'Hf', 'Hf'] basis = [[1.11079842e-37 3.31189287e-01 3.31189287e-01] [2.71278722e-37 6.68810713e-01 3.31189287e-01] [4.99859432e-37 3.31189287e-01 6.68810713e-01] [0.00000000e+00 6.68810713e-01 6.68810713e-01] [3.31189287e-01 1.00000000e+00 3.31189287e-01] [3.31189287e-01 1.00000000e+00 6.68810713e-01] [6.68810713e-01 1.00000000e+00 3.31189287e-01] [6.68810713e-01 1.00000000e+00 6.68810713e-01] [3.31189287e-01 3.31189287e-01 1.00000000e+00] [6.68810713e-01 3.31189287e-01 1.00000000e+00] [3.31189287e-01 6.68810713e-01 1.00000000e+00] [6.68810713e-01 6.68810713e-01 1.00000000e+00] [0.00000000e+00 8.31189287e-01 8.31189287e-01] [5.08705639e-37 1.68810713e-01 8.31189287e-01] [0.00000000e+00 8.31189287e-01 1.68810713e-01] [0.00000000e+00 1.68810713e-01 1.68810713e-01] [3.31189287e-01 5.00000000e-01 8.31189287e-01] [3.31189287e-01 5.00000000e-01 1.68810713e-01] [6.68810713e-01 5.00000000e-01 8.31189287e-01] [6.68810713e-01 5.00000000e-01 1.68810713e-01] [3.31189287e-01 8.31189287e-01 5.00000000e-01] [6.68810713e-01 8.31189287e-01 5.00000000e-01] [3.31189287e-01 1.68810713e-01 5.00000000e-01] [6.68810713e-01 1.68810713e-01 5.00000000e-01] [5.00000000e-01 3.31189287e-01 8.31189287e-01] [5.00000000e-01 6.68810713e-01 8.31189287e-01] [5.00000000e-01 3.31189287e-01 1.68810713e-01] [5.00000000e-01 6.68810713e-01 1.68810713e-01] [8.31189287e-01 1.00000000e+00 8.31189287e-01] [8.31189287e-01 1.00000000e+00 1.68810713e-01] [1.68810713e-01 1.00000000e+00 8.31189287e-01] [1.68810713e-01 1.00000000e+00 1.68810713e-01] [8.31189287e-01 3.31189287e-01 5.00000000e-01] [1.68810713e-01 3.31189287e-01 5.00000000e-01] [8.31189287e-01 6.68810713e-01 5.00000000e-01] [1.68810713e-01 6.68810713e-01 5.00000000e-01] [5.00000000e-01 8.31189287e-01 3.31189287e-01] [5.00000000e-01 1.68810713e-01 3.31189287e-01] [5.00000000e-01 8.31189287e-01 6.68810713e-01] [5.00000000e-01 1.68810713e-01 6.68810713e-01] [8.31189287e-01 5.00000000e-01 3.31189287e-01] [8.31189287e-01 5.00000000e-01 6.68810713e-01] [1.68810713e-01 5.00000000e-01 3.31189287e-01] [1.68810713e-01 5.00000000e-01 6.68810713e-01] [8.31189287e-01 8.31189287e-01 1.00000000e+00] [1.68810713e-01 8.31189287e-01 1.00000000e+00] [8.31189287e-01 1.68810713e-01 1.00000000e+00] [1.68810713e-01 1.68810713e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 1.00000000e+00] [1.73426325e-50 5.00000000e-01 1.00000000e+00] [0.00000000e+00 1.00000000e+00 5.00000000e-01]] cellpar = Cell([[7.39753356750121, 2.396576751632711e-32, 4.4616257490500416e-32], [-5.1057648513628435e-34, 7.39753356750121, -1.3604583025073528e-18], [-4.3718258249695886e-32, -1.3604583025072694e-18, 7.39753356750121]]) forces = [[-4.55908205e-32 2.60529787e-11 2.60529787e-11] [-3.03938803e-32 -2.60529787e-11 2.60529787e-11] [ 1.52170828e-43 2.60529787e-11 -2.60529787e-11] [ 3.03938803e-32 -2.60529787e-11 -2.60529787e-11] [ 2.60529787e-11 -4.79132549e-30 2.60529787e-11] [ 2.60529787e-11 4.76093161e-30 -2.60529787e-11] [-2.60529787e-11 -4.79132549e-30 2.60529787e-11] [-2.60529787e-11 4.79132549e-30 -2.60529787e-11] [ 2.60529787e-11 2.60529787e-11 -4.79132549e-30] [-2.60529787e-11 2.60529787e-11 -4.82171937e-30] [ 2.60529787e-11 -2.60529787e-11 4.79132549e-30] [-2.60529787e-11 -2.60529787e-11 4.79132549e-30] [-3.03938803e-32 2.60529787e-11 2.60529787e-11] [-3.03938803e-32 -2.60529787e-11 2.60529787e-11] [ 1.52170828e-43 2.60529787e-11 -2.60529787e-11] [ 3.03938803e-32 -2.60529787e-11 -2.60529787e-11] [ 2.60529787e-11 -4.79702434e-30 2.60529787e-11] [ 2.60529787e-11 4.76853008e-30 -2.60529787e-11] [-2.60529787e-11 -4.80082357e-30 2.60529787e-11] [-2.60529787e-11 4.79892396e-30 -2.60529787e-11] [ 2.60529787e-11 2.60529787e-11 -4.82931784e-30] [-2.60529787e-11 2.60529787e-11 -4.81412090e-30] [ 2.60529787e-11 -2.60529787e-11 4.78372702e-30] [-2.60529787e-11 -2.60529787e-11 4.79892396e-30] [-3.03938803e-32 2.60529787e-11 2.60529787e-11] [-3.03938803e-32 -2.60529787e-11 2.60529787e-11] [ 1.52170828e-43 2.60529787e-11 -2.60529787e-11] [ 3.03938803e-32 -2.60529787e-11 -2.60529787e-11] [ 2.60529787e-11 -4.79132549e-30 2.60529787e-11] [ 2.60529787e-11 4.76093161e-30 -2.60529787e-11] [-2.60529787e-11 -4.79132549e-30 2.60529787e-11] [-2.60529787e-11 4.79132549e-30 -2.60529787e-11] [ 2.60529787e-11 2.60529787e-11 -4.79702434e-30] [-2.60529787e-11 2.60529787e-11 -4.81792013e-30] [ 2.60529787e-11 -2.60529787e-11 4.79132549e-30] [-2.60529787e-11 -2.60529787e-11 4.78372702e-30] [-6.07877607e-32 2.60529787e-11 2.60529787e-11] [-3.03938803e-32 -2.60529787e-11 2.60529787e-11] [ 1.52170828e-43 2.60529787e-11 -2.60529787e-11] [ 3.03938803e-32 -2.60529787e-11 -2.60529787e-11] [ 2.60529787e-11 -4.79702434e-30 2.60529787e-11] [ 2.60529787e-11 4.76473084e-30 -2.60529787e-11] [-2.60529787e-11 -4.79322510e-30 2.60529787e-11] [-2.60529787e-11 4.78372702e-30 -2.60529787e-11] [ 2.60529787e-11 2.60529787e-11 -4.82171937e-30] [-2.60529787e-11 2.60529787e-11 -4.82171937e-30] [ 2.60529787e-11 -2.60529787e-11 4.79132549e-30] [-2.60529787e-11 -2.60529787e-11 4.79132549e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.63314031e-12 -5.63314031e-12 -5.63314031e-12 5.36280446e-29 -1.87700455e-34 -7.08375502e-52] energy per atom = -6.3626122370625176 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0