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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 14:51:15 -96.503274 1.0725 BFGS: 1 14:51:15 -96.551682 1.0338 BFGS: 2 14:51:15 -96.697093 0.9040 BFGS: 3 14:51:15 -96.822611 0.7686 BFGS: 4 14:51:15 -96.927399 0.6276 BFGS: 5 14:51:15 -97.010602 0.4809 BFGS: 6 14:51:15 -97.071390 0.3288 BFGS: 7 14:51:15 -97.109034 0.1724 BFGS: 8 14:51:15 -97.122920 0.0121 BFGS: 9 14:51:15 -97.122987 0.0002 BFGS: 10 14:51:15 -97.122987 0.0000 BFGS: 11 14:51:15 -97.122987 0.0000 Minimization converged after 11 steps. Maximum force component: 1.9218791285331551e-31 eV/Angstrom Maximum stress component: 4.341055708056661e-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([[6.682343947477468, -3.8213482054397355e-33, -2.5459334696210684e-33], [-2.971761950634189e-33, 6.682343947477468, 7.814394690620771e-19], [4.477572132914978e-33, 7.814394690620769e-19, 6.682343947477468]]) forces = [[ 5.49108322e-32 1.09821664e-31 5.49108322e-32] [ 2.74554161e-32 4.81599255e-51 4.11831242e-32] [ 1.23549373e-31 7.20704673e-32 1.37277081e-32] [-1.92187913e-31 2.74554161e-32 -2.74554161e-32] [ 2.05915621e-32 1.37277081e-32 1.71596351e-32] [-2.74554161e-32 -6.86385403e-32 -1.09821664e-31] [-8.23662484e-32 -2.74554161e-32 -3.21066170e-51] [ 2.74554161e-32 6.17746863e-32 -2.74554161e-32] [ 2.74554161e-32 -1.57005844e-65 -1.04603509e-65] [-4.11831242e-32 -5.49108322e-32 -9.60939564e-32] [-6.86385403e-32 -4.11831242e-32 1.09821664e-31] [ 5.49108322e-32 5.49108322e-32 6.42132341e-51] [ 1.37277081e-31 8.23662484e-32 1.37277081e-32] [-5.49108322e-32 1.60533085e-51 1.37277081e-32] [-5.49108322e-32 -5.49108322e-32 1.37277081e-32] [ 1.23549373e-31 6.86385403e-32 1.37277081e-32] [ 3.34612884e-32 -1.84466077e-32 -1.71596351e-32] [-1.02957810e-32 5.14789052e-33 -7.72183578e-33] [ 4.28990877e-32 -3.26033066e-32 -1.37277081e-32] [-7.61073657e-66 2.74554161e-32 6.86385403e-33] [-6.64935859e-33 -5.01919326e-32 2.40234891e-32] [ 2.83133979e-32 6.13456954e-32 2.10205530e-32] [-6.00587228e-33 -4.80469782e-32 2.83133979e-32] [-2.35944982e-32 -3.43192702e-33 -1.28697263e-32]] stress = [ 4.34105571e-14 4.34105571e-14 4.34105571e-14 5.47158701e-30 -1.59825760e-62 -1.47239857e-63] energy per atom = -4.046791141767001 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0