element(s): ['Nb', 'Ni'] AFLOW prototype label: A5B_cF96_227_ef_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9334', '0.78630001', '0.81015905'] model name: EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Ni'] representative atom coordinates = [[0.91130001 0.91130001 0.91130001] [0.31484095 0. 0. ] [0.125 0.125 0.125 ]] spacegroup = 227 cell = [[11.9334, 0, 0], [0, 11.9334, 0], [0, 0, 11.9334]] ========================================= Step Time Energy fmax BFGS: 0 16:59:20 -642.949812 1.0432 BFGS: 1 16:59:20 -643.520760 0.8639 BFGS: 2 16:59:20 -644.722163 0.2567 BFGS: 3 16:59:21 -644.897238 0.0973 BFGS: 4 16:59:21 -644.906283 0.0858 BFGS: 5 16:59:21 -644.936855 0.0634 BFGS: 6 16:59:22 -644.937051 0.0625 BFGS: 7 16:59:22 -644.938385 0.0569 BFGS: 8 16:59:22 -644.940623 0.0477 BFGS: 9 16:59:22 -644.945302 0.0323 BFGS: 10 16:59:23 -644.949818 0.0300 BFGS: 11 16:59:23 -644.953533 0.0146 BFGS: 12 16:59:23 -644.954217 0.0031 BFGS: 13 16:59:23 -644.954275 0.0006 BFGS: 14 16:59:23 -644.954277 0.0000 BFGS: 15 16:59:24 -644.954277 0.0000 BFGS: 16 16:59:24 -644.954277 0.0000 BFGS: 17 16:59:25 -644.954277 0.0000 Minimization converged after 17 steps. Maximum force component: 7.959923742885339e-11 eV/Angstrom Maximum stress component: 1.6435106705745696e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[9.15275508e-01 9.15275508e-01 9.15275508e-01] [8.47244916e-02 5.84724492e-01 4.15275508e-01] [5.84724492e-01 4.15275508e-01 8.47244916e-02] [4.15275508e-01 8.47244916e-02 5.84724492e-01] [6.65275508e-01 1.65275508e-01 8.34724492e-01] [3.34724492e-01 3.34724492e-01 3.34724492e-01] [1.65275508e-01 8.34724492e-01 6.65275508e-01] [8.34724492e-01 6.65275508e-01 1.65275508e-01] [1.65275508e-01 6.65275508e-01 8.34724492e-01] [6.65275508e-01 8.34724492e-01 1.65275508e-01] [8.34724492e-01 1.65275508e-01 6.65275508e-01] [5.84724492e-01 8.47244916e-02 4.15275508e-01] [8.47244916e-02 4.15275508e-01 5.84724492e-01] [4.15275508e-01 5.84724492e-01 8.47244916e-02] [9.15275508e-01 4.15275508e-01 4.15275508e-01] [8.47244916e-02 8.47244916e-02 9.15275508e-01] [5.84724492e-01 9.15275508e-01 5.84724492e-01] [6.65275508e-01 6.65275508e-01 3.34724492e-01] [3.34724492e-01 8.34724492e-01 8.34724492e-01] [1.65275508e-01 3.34724492e-01 1.65275508e-01] [1.65275508e-01 1.65275508e-01 3.34724492e-01] [6.65275508e-01 3.34724492e-01 6.65275508e-01] [5.84724492e-01 5.84724492e-01 9.15275508e-01] [8.47244916e-02 9.15275508e-01 8.47244916e-02] [4.15275508e-01 9.15275508e-01 4.15275508e-01] [9.15275508e-01 8.47244916e-02 8.47244916e-02] [8.34724492e-01 3.34724492e-01 8.34724492e-01] [3.34724492e-01 6.65275508e-01 6.65275508e-01] [3.34724492e-01 1.65275508e-01 1.65275508e-01] [9.15275508e-01 5.84724492e-01 5.84724492e-01] [4.15275508e-01 4.15275508e-01 9.15275508e-01] [8.34724492e-01 8.34724492e-01 3.34724492e-01] [3.10656876e-01 1.00000000e+00 1.10292257e-32] [6.89343124e-01 5.00000000e-01 5.00000000e-01] [1.89343124e-01 5.00000000e-01 0.00000000e+00] [8.10656876e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 3.10656876e-01 0.00000000e+00] [5.00000000e-01 6.89343124e-01 5.00000000e-01] [1.00000000e+00 1.89343124e-01 5.00000000e-01] [5.00000000e-01 8.10656876e-01 1.85042936e-33] [1.00000000e+00 1.00000000e+00 3.10656876e-01] [5.00000000e-01 5.00000000e-01 6.89343124e-01] [5.00000000e-01 1.00000000e+00 1.89343124e-01] [1.00000000e+00 5.00000000e-01 8.10656876e-01] [7.50000000e-01 5.60656876e-01 7.50000000e-01] [2.50000000e-01 9.39343124e-01 2.50000000e-01] [2.50000000e-01 4.39343124e-01 7.50000000e-01] [7.50000000e-01 6.06568755e-02 2.50000000e-01] [6.06568755e-02 2.50000000e-01 7.50000000e-01] [4.39343124e-01 7.50000000e-01 2.50000000e-01] [9.39343124e-01 2.50000000e-01 2.50000000e-01] [5.60656876e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.39343124e-01] [2.50000000e-01 7.50000000e-01 6.06568755e-02] [7.50000000e-01 7.50000000e-01 5.60656876e-01] [2.50000000e-01 2.50000000e-01 9.39343124e-01] [6.06568755e-02 7.50000000e-01 2.50000000e-01] [4.39343124e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.06568755e-02 7.50000000e-01] [7.50000000e-01 4.39343124e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.06568755e-02] [2.50000000e-01 7.50000000e-01 4.39343124e-01] [1.00000000e+00 8.10656876e-01 5.00000000e-01] [5.00000000e-01 1.89343124e-01 1.45581348e-32] [1.89343124e-01 1.00000000e+00 5.00000000e-01] [8.10656876e-01 5.00000000e-01 2.02609503e-33] [5.00000000e-01 1.00000000e+00 8.10656876e-01] [1.00000000e+00 5.00000000e-01 1.89343124e-01] [3.10656876e-01 5.00000000e-01 5.00000000e-01] [6.89343124e-01 1.00000000e+00 4.40852597e-33] [1.00000000e+00 6.89343124e-01 0.00000000e+00] [5.00000000e-01 3.10656876e-01 5.00000000e-01] [9.39343124e-01 7.50000000e-01 7.50000000e-01] [5.60656876e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.39343124e-01] [2.50000000e-01 2.50000000e-01 5.60656876e-01] [2.50000000e-01 5.60656876e-01 2.50000000e-01] [7.50000000e-01 9.39343124e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.10656876e-01] [1.00000000e+00 1.00000000e+00 6.89343124e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01]] cellpar = Cell([[11.905795238546082, -1.355047937517633e-34, -3.5849284367317235e-34], [-3.55239835605747e-33, 11.905795238546082, -2.5767671139676785e-20], [1.8759997291795186e-34, -2.576767113967762e-20, 11.905795238546082]]) forces = [[-3.15772369e-11 -3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 -3.15772369e-11 3.15772369e-11] [-3.15772369e-11 3.15772369e-11 3.15772369e-11] [-3.15772369e-11 -3.15772369e-11 3.15772369e-11] [ 3.15772369e-11 3.15772369e-11 3.15772369e-11] [-3.15772369e-11 3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 -3.15772369e-11 -3.15772369e-11] [-3.15772369e-11 -3.15772369e-11 3.15772369e-11] [-3.15772369e-11 3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 -3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 -3.15772369e-11 3.15772369e-11] [-3.15772369e-11 3.15772369e-11 3.15772369e-11] [-3.15772369e-11 -3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 -3.15772369e-11 3.15772369e-11] [-3.15772369e-11 -3.15772369e-11 3.15772369e-11] [ 3.15772369e-11 3.15772369e-11 3.15772369e-11] [-3.15772369e-11 3.15772369e-11 -3.15772369e-11] [-3.15772369e-11 -3.15772369e-11 3.15772369e-11] [-3.15772369e-11 3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 -3.15772369e-11 3.15772369e-11] [-3.15772369e-11 -3.15772369e-11 -3.15772369e-11] [-3.15772369e-11 3.15772369e-11 3.15772369e-11] [ 3.15772369e-11 3.15772369e-11 3.15772369e-11] [ 3.15772369e-11 -3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 -3.15772369e-11 -3.15772369e-11] [-3.15772369e-11 3.15772369e-11 3.15772369e-11] [-3.15772369e-11 -3.15772369e-11 -3.15772369e-11] [ 3.15772369e-11 3.15772369e-11 3.15772369e-11] [-7.95992374e-11 1.22291880e-32 3.82162126e-32] [ 7.95992374e-11 3.66875641e-32 1.40635662e-31] [ 7.95992374e-11 1.22291880e-32 2.44583761e-32] [-7.95992374e-11 -7.33751282e-32 -1.83437820e-32] [-2.44583761e-32 -7.95992374e-11 1.67690407e-31] [-1.52864850e-32 7.95992374e-11 -2.63995262e-31] [-1.83437820e-32 7.95992374e-11 -1.29474194e-31] [ 2.37504673e-44 -7.95992374e-11 2.15078510e-31] [-7.33751282e-32 1.05015818e-31 -7.95992374e-11] [-2.44583761e-32 -1.29474194e-31 7.95992374e-11] [-9.17189102e-33 -1.26416897e-31 7.95992374e-11] [-9.78335043e-32 2.67052559e-31 -7.95992374e-11] [ 7.94897222e-32 -7.95992374e-11 2.70109856e-31] [-6.11459402e-33 7.95992374e-11 -9.27866299e-32] [-4.12735096e-32 7.95992374e-11 -1.30238518e-31] [ 7.33751282e-32 -7.95992374e-11 1.11130412e-31] [-7.95992374e-11 2.44583761e-32 -8.86616132e-32] [ 7.95992374e-11 -1.22291880e-32 -6.11459402e-33] [ 7.95992374e-11 4.89167521e-32 -1.83437820e-32] [-7.95992374e-11 -1.98724306e-32 -8.86616132e-32] [ 8.56043162e-32 -8.66720359e-32 7.95992374e-11] [-1.83437820e-32 1.73805001e-31 -7.95992374e-11] [-1.25424757e-45 2.12021213e-31 -7.95992374e-11] [ 6.11459402e-32 -1.78390946e-31 7.95992374e-11] [-7.95992374e-11 -1.52864850e-32 3.66875641e-32] [ 7.95992374e-11 4.28021581e-32 -3.05729701e-33] [ 3.32481050e-32 -7.95992374e-11 1.50875273e-31] [-1.22291880e-32 7.95992374e-11 -2.01320674e-31] [ 2.14010791e-32 2.61702290e-31 -7.95992374e-11] [-1.07005395e-32 -2.33422292e-31 7.95992374e-11] [ 7.26108039e-32 -7.95992374e-11 1.62722299e-31] [-5.50313461e-32 7.95992374e-11 -1.53932570e-31] [ 7.95992374e-11 -2.14010791e-32 1.69990491e-31] [-7.95992374e-11 -2.44583761e-32 1.03948098e-31] [-9.93621528e-32 9.89012239e-32 -7.95992374e-11] [ 1.52864850e-32 -1.75333649e-31 7.95992374e-11] [-7.95992374e-11 -5.50313461e-32 -2.44583761e-32] [ 7.95992374e-11 -9.05951622e-46 -1.45221608e-31] [-6.11459402e-33 7.95992374e-11 -7.44428479e-32] [-2.14010791e-32 -7.95992374e-11 1.96734728e-31] [ 7.95992374e-11 -5.50313461e-32 -6.19102644e-32] [-7.95992374e-11 -4.12735096e-32 -8.10183707e-32] [-7.94897222e-32 -2.57880668e-31 7.95992374e-11] [-1.25424757e-45 1.84505540e-31 -7.95992374e-11] [-2.14010791e-32 -7.95992374e-11 2.15078510e-31] [-1.22291880e-32 7.95992374e-11 -1.66161758e-31] [-9.78335043e-32 3.00682826e-31 -7.95992374e-11] [-1.53820256e-32 -1.65779596e-31 7.95992374e-11] [ 6.87891827e-33 3.66875641e-32 2.14010791e-32] [-6.11459402e-33 6.72605342e-32 -1.91081063e-33] [ 3.24546264e-65 -1.10062692e-31 -2.44583761e-32] [-4.12735096e-32 -1.52864850e-33 7.33751282e-32] [ 4.89167521e-32 2.44583761e-32 -5.29351781e-53] [ 2.29297276e-32 -2.44583761e-32 -3.66875641e-32] [-6.72605342e-32 -4.86301305e-32 -7.33751282e-32] [ 2.14010791e-32 1.22291880e-32 6.11459402e-32] [ 4.43308066e-32 3.05729701e-33 -1.83437820e-32] [ 2.44583761e-32 1.72039329e-52 -7.94897222e-32] [-2.44583761e-32 9.17189102e-32 2.44583761e-32] [-9.47762073e-32 5.50313461e-32 2.44583761e-32] [-1.14648638e-32 1.22291880e-32 9.17189102e-33] [ 1.83437820e-32 -2.75156731e-32 -2.44583761e-32] [ 2.73245920e-32 6.11459402e-33 8.56043162e-32] [ 3.05729701e-32 -1.22291880e-32 3.66875641e-32]] stress = [ 1.64351067e-11 1.64351067e-11 1.64351067e-11 1.36858749e-28 -2.89856061e-35 -2.10584601e-52] energy per atom = -6.718273714007789 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0