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 17:17:01 -96.503274 1.072459 BFGS: 1 17:17:02 -96.551682 1.033829 BFGS: 2 17:17:02 -96.697093 0.904020 BFGS: 3 17:17:03 -96.822611 0.768619 BFGS: 4 17:17:03 -96.927399 0.627605 BFGS: 5 17:17:04 -97.010602 0.480855 BFGS: 6 17:17:04 -97.071390 0.328816 BFGS: 7 17:17:05 -97.109034 0.172432 BFGS: 8 17:17:06 -97.122920 0.012076 BFGS: 9 17:17:07 -97.122987 0.000159 BFGS: 10 17:17:09 -97.122987 0.000000 BFGS: 11 17:17:10 -97.122987 0.000000 Minimization converged after 11 steps. Maximum force component: 6.040191546821406e-31 eV/Angstrom Maximum stress component: 4.416164082908801e-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([[6.682343947480698, 6.317901897302415e-34, 1.3235391543550988e-33], [-3.5649549170780395e-33, 6.682343947480698, -4.533807223560961e-19], [-1.7173162488950057e-32, -4.53380722356098e-19, 6.682343947480698]]) forces = [[ 2.74554161e-31 -3.29464993e-31 5.49108322e-32] [ 2.19643329e-31 5.49108322e-32 -3.29464993e-31] [-8.92301024e-32 -1.64732497e-31 -5.49108322e-32] [-1.64732497e-31 1.64732497e-31 5.49108322e-32] [-2.74554161e-32 -3.15737285e-31 -1.57868643e-31] [ 6.04019155e-31 8.23662484e-32 5.49108322e-32] [ 5.49108322e-32 -1.64732497e-31 -8.23662484e-32] [ 2.74554161e-31 -2.05915621e-31 6.17746863e-32] [ 1.09821664e-31 1.64732497e-31 -2.19643329e-31] [ 5.76563739e-31 1.09821664e-31 5.49108322e-32] [-4.66742074e-31 2.74554161e-31 -1.09821664e-31] [-2.74554161e-31 -2.74554161e-31 -1.09821664e-31] [ 5.49108322e-32 -2.19643329e-31 2.74554161e-31] [-2.19643329e-31 -6.86385403e-32 1.09821664e-31] [ 5.49108322e-32 3.84375826e-31 -3.84375826e-31] [ 1.64732497e-31 -2.74554161e-31 1.86278295e-50] [-8.57981754e-33 -1.37277081e-32 4.80469782e-32] [ 6.86385403e-32 6.86385403e-32 5.66267958e-32] [ 2.05915621e-32 4.46150512e-32 5.49108322e-32] [ 5.83427593e-32 8.92301024e-32 2.40234891e-32] [-1.16685519e-31 7.20704673e-32 -8.57981754e-32] [ 4.63310147e-32 1.37277081e-32 -5.49108322e-32] [-6.17746863e-32 3.60352337e-32 -5.49108322e-32] [-6.86385403e-32 -5.49108322e-32 -4.28990877e-32]] stress = [4.41616408e-14 4.41616408e-14 4.41616408e-14 1.90732341e-29 6.90085365e-35 1.52945278e-50] energy per atom = -4.046791141770762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0