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 11:16:22 -324.392889 0.659028 BFGS: 1 11:16:22 -324.572390 0.042687 BFGS: 2 11:16:22 -324.572111 0.060832 BFGS: 3 11:16:22 -324.572686 0.021059 BFGS: 4 11:16:22 -324.572705 0.020299 BFGS: 5 11:16:23 -324.573197 0.016299 BFGS: 6 11:16:23 -324.573269 0.008202 BFGS: 7 11:16:24 -324.573281 0.000889 BFGS: 8 11:16:24 -324.573281 0.000046 BFGS: 9 11:16:25 -324.573281 0.000001 BFGS: 10 11:16:25 -324.573281 0.000000 BFGS: 11 11:16:26 -324.573281 0.000000 Minimization converged after 11 steps. Maximum force component: 3.4407353564446713e-10 eV/Angstrom Maximum stress component: 3.37955774993074e-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 = [[9.04270529e-38 3.31381182e-01 3.31381182e-01] [0.00000000e+00 6.68618818e-01 3.31381182e-01] [0.00000000e+00 3.31381182e-01 6.68618818e-01] [0.00000000e+00 6.68618818e-01 6.68618818e-01] [3.31381182e-01 0.00000000e+00 3.31381182e-01] [3.31381182e-01 0.00000000e+00 6.68618818e-01] [6.68618818e-01 0.00000000e+00 3.31381182e-01] [6.68618818e-01 0.00000000e+00 6.68618818e-01] [3.31381182e-01 3.31381182e-01 0.00000000e+00] [6.68618818e-01 3.31381182e-01 0.00000000e+00] [3.31381182e-01 6.68618818e-01 0.00000000e+00] [6.68618818e-01 6.68618818e-01 8.12363156e-37] [6.60313061e-38 8.31381182e-01 8.31381182e-01] [0.00000000e+00 1.68618818e-01 8.31381182e-01] [0.00000000e+00 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 1.62472631e-36 8.31381182e-01] [8.31381182e-01 4.06181578e-37 1.68618818e-01] [1.68618818e-01 3.24945262e-36 8.31381182e-01] [1.68618818e-01 2.03090789e-37 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 0.00000000e+00] [8.31381182e-01 1.68618818e-01 8.12363156e-37] [1.68618818e-01 1.68618818e-01 2.03090789e-37] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.38826580e-69 3.69419993e-49] [0.00000000e+00 5.00000000e-01 1.62472631e-36] [2.30887496e-50 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[7.408670655765143, -1.3726326584635248e-32, -4.0670978975936103e-32], [2.218020820748977e-33, 7.408670655765143, -6.795123674118483e-20], [1.732443082322253e-33, -6.79512367412013e-20, 7.408670655765143]]) forces = [[-1.33173420e-32 -3.44073536e-10 -3.44073536e-10] [-1.23661032e-32 3.44073536e-10 -3.44073536e-10] [-5.99280388e-32 -3.44073536e-10 3.44073536e-10] [-1.23661032e-32 3.44073536e-10 3.44073536e-10] [-3.44073536e-10 3.20145128e-30 -3.44073536e-10] [-3.44073536e-10 -3.17101164e-30 3.44073536e-10] [ 3.44073536e-10 3.11013237e-30 -3.44073536e-10] [ 3.44073536e-10 -3.14057200e-30 3.44073536e-10] [-3.44073536e-10 -3.44073536e-10 3.14057200e-30] [ 3.44073536e-10 -3.44073536e-10 3.14057200e-30] [-3.44073536e-10 3.44073536e-10 -3.20145128e-30] [ 3.44073536e-10 3.44073536e-10 -3.17101164e-30] [-1.14148645e-32 -3.44073536e-10 -3.44073536e-10] [-1.71222968e-32 3.44073536e-10 -3.44073536e-10] [-4.56594581e-32 -3.44073536e-10 3.44073536e-10] [-1.52198194e-32 3.44073536e-10 3.44073536e-10] [-3.44073536e-10 3.20906119e-30 -3.44073536e-10] [-3.44073536e-10 -3.15388935e-30 3.44073536e-10] [ 3.44073536e-10 3.16149926e-30 -3.44073536e-10] [ 3.44073536e-10 -3.15645968e-30 3.44073536e-10] [-3.44073536e-10 -3.44073536e-10 3.14057200e-30] [ 3.44073536e-10 -3.44073536e-10 3.14437696e-30] [-3.44073536e-10 3.44073536e-10 -3.16149926e-30] [ 3.44073536e-10 3.44073536e-10 -3.17291412e-30] [-1.52198194e-32 -3.44073536e-10 -3.44073536e-10] [ 1.52198194e-32 3.44073536e-10 -3.44073536e-10] [-1.52198194e-32 -3.44073536e-10 3.44073536e-10] [-1.52198194e-32 3.44073536e-10 3.44073536e-10] [-3.44073536e-10 3.20145128e-30 -3.44073536e-10] [-3.44073536e-10 -3.15579182e-30 3.44073536e-10] [ 3.44073536e-10 3.11013237e-30 -3.44073536e-10] [ 3.44073536e-10 -3.15579182e-30 3.44073536e-10] [-3.44073536e-10 -3.44073536e-10 3.14057200e-30] [ 3.44073536e-10 -3.44073536e-10 3.14342572e-30] [-3.44073536e-10 3.44073536e-10 -3.15484058e-30] [ 3.44073536e-10 3.44073536e-10 -3.16720669e-30] [-1.52198194e-32 -3.44073536e-10 -3.44073536e-10] [-1.52198194e-32 3.44073536e-10 -3.44073536e-10] [ 1.52198194e-32 -3.44073536e-10 3.44073536e-10] [-1.52198194e-32 3.44073536e-10 3.44073536e-10] [-3.44073536e-10 3.23379340e-30 -3.44073536e-10] [-3.44073536e-10 -3.16720669e-30 3.44073536e-10] [ 3.44073536e-10 3.15959678e-30 -3.44073536e-10] [ 3.44073536e-10 -3.13676705e-30 3.44073536e-10] [-3.44073536e-10 -3.44073536e-10 3.14057200e-30] [ 3.44073536e-10 -3.44073536e-10 3.14057200e-30] [-3.44073536e-10 3.44073536e-10 -3.20145128e-30] [ 3.44073536e-10 3.44073536e-10 -3.17101164e-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 = [-3.37955775e-11 -3.37955775e-11 -3.37955775e-11 1.75716394e-26 5.04140250e-60 -2.21645209e-60] energy per atom = -6.241793859506127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0