element(s): ['B', 'Zr'] 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: ['7.4061', '0.83041239'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'Zr'] representative atom coordinates = [[0. 0.33041239 0.33041239] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[7.4061, 0, 0], [0, 7.4061, 0], [0, 0, 7.4061]] ========================================= Step Time Energy fmax BFGS: 0 13:39:56 -324.392889 0.6590 BFGS: 1 13:39:56 -324.572390 0.0427 BFGS: 2 13:39:57 -324.572111 0.0608 BFGS: 3 13:39:57 -324.572686 0.0211 BFGS: 4 13:39:58 -324.572705 0.0203 BFGS: 5 13:39:58 -324.573197 0.0163 BFGS: 6 13:39:59 -324.573269 0.0082 BFGS: 7 13:39:59 -324.573281 0.0009 BFGS: 8 13:39:59 -324.573281 0.0000 BFGS: 9 13:40:00 -324.573281 0.0000 BFGS: 10 13:40:00 -324.573281 0.0000 BFGS: 11 13:40:01 -324.573281 0.0000 Minimization converged after 11 steps. Maximum force component: 3.4397796857386157e-10 eV/Angstrom Maximum stress component: 3.378681329619913e-11 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', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 3.31381182e-01 3.31381182e-01] [0.00000000e+00 6.68618818e-01 3.31381182e-01] [1.57549115e-37 3.31381182e-01 6.68618818e-01] [0.00000000e+00 6.68618818e-01 6.68618818e-01] [3.31381182e-01 1.01545395e-37 3.31381182e-01] [3.31381182e-01 4.06181578e-37 6.68618818e-01] [6.68618818e-01 3.04636184e-37 3.31381182e-01] [6.68618818e-01 4.06181578e-37 6.68618818e-01] [3.31381182e-01 3.31381182e-01 2.03090789e-37] [6.68618818e-01 3.31381182e-01 1.01545395e-37] [3.31381182e-01 6.68618818e-01 6.09272367e-37] [6.68618818e-01 6.68618818e-01 2.03090789e-37] [7.50140015e-37 8.31381182e-01 8.31381182e-01] [0.00000000e+00 1.68618818e-01 8.31381182e-01] [2.78114048e-37 8.31381182e-01 1.68618818e-01] [0.00000000e+00 1.68618818e-01 1.68618818e-01] [3.31381182e-01 5.00000000e-01 8.31381182e-01] [3.31381182e-01 5.00000000e-01 1.68618818e-01] [6.68618818e-01 5.00000000e-01 8.31381182e-01] [6.68618818e-01 5.00000000e-01 1.68618818e-01] [3.31381182e-01 8.31381182e-01 5.00000000e-01] [6.68618818e-01 8.31381182e-01 5.00000000e-01] [3.31381182e-01 1.68618818e-01 5.00000000e-01] [6.68618818e-01 1.68618818e-01 5.00000000e-01] [5.00000000e-01 3.31381182e-01 8.31381182e-01] [5.00000000e-01 6.68618818e-01 8.31381182e-01] [5.00000000e-01 3.31381182e-01 1.68618818e-01] [5.00000000e-01 6.68618818e-01 1.68618818e-01] [8.31381182e-01 2.03090789e-37 8.31381182e-01] [8.31381182e-01 1.01545395e-37 1.68618818e-01] [1.68618818e-01 2.03090789e-37 8.31381182e-01] [1.68618818e-01 0.00000000e+00 1.68618818e-01] [8.31381182e-01 3.31381182e-01 5.00000000e-01] [1.68618818e-01 3.31381182e-01 5.00000000e-01] [8.31381182e-01 6.68618818e-01 5.00000000e-01] [1.68618818e-01 6.68618818e-01 5.00000000e-01] [5.00000000e-01 8.31381182e-01 3.31381182e-01] [5.00000000e-01 1.68618818e-01 3.31381182e-01] [5.00000000e-01 8.31381182e-01 6.68618818e-01] [5.00000000e-01 1.68618818e-01 6.68618818e-01] [8.31381182e-01 5.00000000e-01 3.31381182e-01] [8.31381182e-01 5.00000000e-01 6.68618818e-01] [1.68618818e-01 5.00000000e-01 3.31381182e-01] [1.68618818e-01 5.00000000e-01 6.68618818e-01] [8.31381182e-01 8.31381182e-01 0.00000000e+00] [1.68618818e-01 8.31381182e-01 2.03090789e-37] [8.31381182e-01 1.68618818e-01 0.00000000e+00] [1.68618818e-01 1.68618818e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.03246956e-70 6.92662487e-50] [1.84709997e-49 5.00000000e-01 1.01545395e-37] [0.00000000e+00 1.01545395e-37 5.00000000e-01]] cellpar = Cell([[7.408670655765145, 6.463949378083105e-33, 2.7682327468013638e-33], [2.2118319173653137e-32, 7.408670655765145, -1.1043223918672828e-20], [5.798713341194598e-33, -1.1043223918677739e-20, 7.408670655765145]]) forces = [[-7.60990969e-33 -3.43977969e-10 -3.43977969e-10] [ 7.60990969e-33 3.43977969e-10 -3.43977969e-10] [-1.52198194e-32 -3.43977969e-10 3.43977969e-10] [ 1.29616291e-42 3.43977969e-10 3.43977969e-10] [-3.43977969e-10 5.07994567e-31 -3.43977969e-10] [-3.43977969e-10 -5.09873318e-31 3.43977969e-10] [ 3.43977969e-10 5.36614055e-31 -3.43977969e-10] [ 3.43977969e-10 -5.17483227e-31 3.43977969e-10] [-3.43977969e-10 -3.43977969e-10 5.08922079e-31] [ 3.43977969e-10 -3.43977969e-10 5.19385705e-31] [-3.43977969e-10 3.43977969e-10 -4.90937857e-31] [ 3.43977969e-10 3.43977969e-10 -5.18391110e-31] [-1.29616291e-42 -3.43977969e-10 -3.43977969e-10] [ 7.60990969e-33 3.43977969e-10 -3.43977969e-10] [-7.60990969e-33 -3.43977969e-10 3.43977969e-10] [ 1.29616291e-42 3.43977969e-10 3.43977969e-10] [-3.43977969e-10 5.12727034e-31 -3.43977969e-10] [-3.43977969e-10 -5.12727034e-31 3.43977969e-10] [ 3.43977969e-10 5.35556763e-31 -3.43977969e-10] [ 3.43977969e-10 -5.12727034e-31 3.43977969e-10] [-3.43977969e-10 -3.43977969e-10 5.12727034e-31] [ 3.43977969e-10 -3.43977969e-10 5.12727034e-31] [-3.43977969e-10 3.43977969e-10 -4.89897305e-31] [ 3.43977969e-10 3.43977969e-10 -5.16531989e-31] [-9.51238712e-34 -3.43977969e-10 -3.43977969e-10] [ 6.65867098e-33 3.43977969e-10 -3.43977969e-10] [-6.65867098e-33 -3.43977969e-10 3.43977969e-10] [-1.90247742e-33 3.43977969e-10 3.43977969e-10] [-3.43977969e-10 5.11656181e-31 -3.43977969e-10] [-3.43977969e-10 -5.11114216e-31 3.43977969e-10] [ 3.43977969e-10 5.33654285e-31 -3.43977969e-10] [ 3.43977969e-10 -5.12727034e-31 3.43977969e-10] [-3.43977969e-10 -3.43977969e-10 5.08922079e-31] [ 3.43977969e-10 -3.43977969e-10 5.16531989e-31] [-3.43977969e-10 3.43977969e-10 -4.89897305e-31] [ 3.43977969e-10 3.43977969e-10 -5.16531989e-31] [-7.60990969e-33 -3.43977969e-10 -3.43977969e-10] [ 1.04636258e-32 3.43977969e-10 -3.43977969e-10] [-1.61710581e-32 -3.43977969e-10 3.43977969e-10] [-1.90247742e-33 3.43977969e-10 3.43977969e-10] [-3.43977969e-10 5.08922079e-31 -3.43977969e-10] [-3.43977969e-10 -5.08922079e-31 3.43977969e-10] [ 3.43977969e-10 5.35556763e-31 -3.43977969e-10] [ 3.43977969e-10 -5.16531989e-31 3.43977969e-10] [-3.43977969e-10 -3.43977969e-10 5.12251414e-31] [ 3.43977969e-10 -3.43977969e-10 5.15580750e-31] [-3.43977969e-10 3.43977969e-10 -4.88678441e-31] [ 3.43977969e-10 3.43977969e-10 -5.19385705e-31] [ 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 = [-3.37868133e-11 -3.37868133e-11 -3.37868133e-11 -2.79761125e-27 6.17550639e-34 3.12375357e-50] energy per atom = -6.241793859506136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0