element(s): ['Fe', 'Ni'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7867'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.7867, 0, 0], [0, 6.7867, 0], [0, 0, 6.7867]] ========================================= Step Time Energy fmax BFGS: 0 14:55:00 -96.503274 1.0725 BFGS: 1 14:55:00 -96.551682 1.0338 BFGS: 2 14:55:00 -96.697093 0.9040 BFGS: 3 14:55:00 -96.822611 0.7686 BFGS: 4 14:55:00 -96.927399 0.6276 BFGS: 5 14:55:00 -97.010602 0.4809 BFGS: 6 14:55:00 -97.071390 0.3288 BFGS: 7 14:55:00 -97.109034 0.1724 BFGS: 8 14:55:00 -97.122920 0.0121 BFGS: 9 14:55:00 -97.122987 0.0002 BFGS: 10 14:55:00 -97.122987 0.0000 BFGS: 11 14:55:00 -97.122987 0.0000 Minimization converged after 11 steps. Maximum force component: 2.196433289753239e-31 eV/Angstrom Maximum stress component: 4.581486843289088e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[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] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.63588051e-17 6.54352203e-17] [6.54352203e-17 1.63588051e-17 5.00000000e-01] [6.54352203e-17 5.00000000e-01 6.54352203e-17] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.6823439474807, -2.4699252863554572e-33, 3.978038517725751e-33], [3.7591393068135076e-32, 6.6823439474807, 7.367224287754927e-18], [-7.175427326280503e-33, 7.36722428775495e-18, 6.6823439474807]]) forces = [[ 1.09821664e-31 -1.21077400e-49 -1.09821664e-31] [-5.49108322e-32 1.09821664e-31 1.21077400e-49] [ 5.89626468e-65 -6.05387002e-50 -5.49108322e-32] [-5.89626468e-65 6.05387002e-50 5.49108322e-32] [ 1.64732497e-31 -2.74554161e-32 2.74554161e-32] [ 6.76762238e-64 1.09821664e-31 -5.49108322e-32] [ 4.56306413e-64 5.49108322e-32 -1.37277081e-31] [ 2.19643329e-31 -2.74554161e-32 8.23662484e-32] [-5.49108322e-32 -5.49108322e-32 5.49108322e-32] [ 5.49108322e-32 5.49108322e-32 -5.49108322e-32] [-1.09821664e-31 -6.05387002e-50 -5.49108322e-32] [ 1.64732497e-31 5.49108322e-32 -5.49108322e-32] [ 1.09821664e-31 1.81616101e-49 1.64732497e-31] [-1.64732497e-31 5.49108322e-32 -2.74554161e-32] [ 1.09821664e-31 6.05387002e-50 5.49108322e-32] [ 2.19643329e-31 -5.49108322e-32 -5.49108322e-32] [-8.57981754e-33 5.14789052e-33 3.43192702e-33] [ 8.57981754e-34 -2.74554161e-32 3.86091789e-32] [ 6.86385403e-33 1.71596351e-32 1.89183438e-50] [ 1.33382840e-65 1.71596351e-33 -3.43192702e-33] [ 2.10205530e-32 3.86091789e-33 1.71596351e-32] [-1.37277081e-32 8.57981754e-34 -4.71889965e-33] [ 1.37277081e-32 6.86385403e-33 7.56733753e-51] [-9.00880842e-33 -3.43192702e-33 3.43192702e-33]] stress = [ 4.58148684e-14 4.58148684e-14 4.58148684e-14 -1.54519016e-30 -6.90085365e-35 1.36851838e-51] energy per atom = -4.046791141770766 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0