element(s): ['Al', 'Ni'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6016'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.6016, 0, 0], [0, 5.6016, 0], [0, 0, 5.6016]] ========================================= Step Time Energy fmax BFGS: 0 16:32:49 -66.148972 0.153776 BFGS: 1 16:32:49 -66.149981 0.152415 BFGS: 2 16:32:49 -66.170576 0.122418 BFGS: 3 16:32:49 -66.186781 0.093876 BFGS: 4 16:32:49 -66.198817 0.066880 BFGS: 5 16:32:49 -66.206946 0.041878 BFGS: 6 16:32:49 -66.211483 0.018971 BFGS: 7 16:32:49 -66.212743 0.001554 BFGS: 8 16:32:49 -66.212752 0.000066 BFGS: 9 16:32:49 -66.212752 0.000000 BFGS: 10 16:32:49 -66.212752 0.000000 Minimization converged after 10 steps. Maximum force component: 3.6318182139986867e-31 eV/Angstrom Maximum stress component: 1.0299576763032898e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.40067838e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.70033919e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.7057423005491525, -4.920628903285659e-32, -7.501646692014673e-32], [-2.8871664695334853e-32, 5.7057423005491525, 2.2156747768055973e-17], [-3.506658571538774e-32, 2.215674776805597e-17, 5.7057423005491525]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.61894290e-32 1.34796682e-31 -4.10250772e-32] [ 3.44317612e-32 -1.87543210e-31 -2.49080826e-31] [-8.00355300e-32 1.67030671e-31 3.42852430e-31] [ 5.56768904e-32 -2.13916474e-31 3.60434606e-31] [-2.93036265e-32 2.13916474e-31 2.54941551e-31] [ 1.29416719e-31 -1.26738185e-31 2.16846836e-31] [ 1.99264660e-31 -9.48704909e-32 -3.63181821e-31] [ 3.71789762e-32 2.25637924e-31 -2.68128183e-31]] stress = [-1.02995768e-11 -1.02995768e-11 -1.02995768e-11 -1.70215952e-27 4.73266939e-34 -6.07192846e-51] energy per atom = -4.13829700194956 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0