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_2018_FeNiCrCoCu__MO_803527979660_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 16:14:48 -96.503274 1.072459 BFGS: 1 16:14:48 -96.551682 1.033829 BFGS: 2 16:14:48 -96.697093 0.904020 BFGS: 3 16:14:48 -96.822611 0.768619 BFGS: 4 16:14:49 -96.927399 0.627605 BFGS: 5 16:14:49 -97.010602 0.480855 BFGS: 6 16:14:49 -97.071390 0.328816 BFGS: 7 16:14:49 -97.109034 0.172432 BFGS: 8 16:14:49 -97.122920 0.012076 BFGS: 9 16:14:49 -97.122987 0.000159 BFGS: 10 16:14:49 -97.122987 0.000000 BFGS: 11 16:14:49 -97.122987 0.000000 Minimization converged after 11 steps. Maximum force component: 7.550239433526756e-31 eV/Angstrom Maximum stress component: 4.3166727712980996e-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([[6.682343947480697, 1.2266691799349971e-33, -1.4130157765377644e-37], [1.8103624865377187e-33, 6.682343947480697, -9.761845084231985e-20], [-1.0271557592633863e-32, -9.761845084230076e-20, 6.682343947480697]]) forces = [[-5.49108322e-32 1.09821664e-31 -1.64732497e-31] [ 2.19643329e-31 4.94197490e-31 1.09821664e-31] [-3.84375826e-31 2.05915621e-31 -2.26828926e-31] [ 3.29464993e-31 1.09821664e-31 -1.64732497e-31] [-1.51004789e-31 -7.55023943e-31 -2.26507183e-31] [-5.49108322e-32 -1.09821664e-31 -5.49108322e-32] [-3.29464993e-31 -1.64732497e-31 1.09821664e-31] [-4.11831242e-32 8.92301024e-32 -2.47098745e-31] [ 1.09821664e-31 -2.74554161e-31 -2.74554161e-31] [ 8.23662484e-32 1.09821664e-31 -5.49108322e-32] [-2.47098745e-31 1.09821664e-31 -3.29464993e-31] [-3.29464993e-31 2.19643329e-31 -2.19643329e-31] [-1.09821664e-31 3.20864081e-51 -2.19643329e-31] [ 4.25558950e-31 1.23549373e-31 3.43192702e-31] [ 2.74554161e-31 7.21944183e-51 -4.94197490e-31] [-5.49108322e-32 8.23662484e-32 -1.20324030e-51] [ 2.83133979e-32 -4.89049600e-32 3.43192702e-33] [-2.05915621e-32 2.91713796e-32 -1.88755986e-32] [ 2.40234891e-32 -5.14789052e-33 1.02957810e-32] [-1.71596351e-32 -2.05915621e-32 -2.23075256e-32] [-4.20411059e-32 -1.37277081e-32 -1.71596351e-32] [-1.02957810e-32 -5.74847775e-32 -6.90675312e-32] [-3.60352337e-32 4.97629417e-32 -3.77511972e-32] [-7.72183578e-33 -2.57394526e-32 -4.37570694e-32]] stress = [4.31667277e-14 4.31667277e-14 4.31667277e-14 2.42113145e-29 3.45042683e-35 9.68186986e-51] energy per atom = -4.046791141770764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0