element(s): ['Fe', 'Ni'] AFLOW prototype label: A3B_cF16_225_ac_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8545'] model name: EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.8545, 0, 0], [0, 5.8545, 0], [0, 0, 5.8545]] ========================================= Step Time Energy fmax BFGS: 0 10:24:37 -66.090442 0.896467 BFGS: 1 10:24:38 -66.124657 0.884625 BFGS: 2 10:24:38 -66.253862 0.838005 BFGS: 3 10:24:38 -66.376028 0.790788 BFGS: 4 10:24:38 -66.491069 0.742992 BFGS: 5 10:24:38 -66.598897 0.694621 BFGS: 6 10:24:38 -66.699402 0.645082 BFGS: 7 10:24:38 -66.792307 0.593258 BFGS: 8 10:24:38 -66.877262 0.539077 BFGS: 9 10:24:38 -66.953908 0.482468 BFGS: 10 10:24:38 -67.021876 0.423338 BFGS: 11 10:24:38 -67.080777 0.361563 BFGS: 12 10:24:38 -67.130200 0.296795 BFGS: 13 10:24:39 -67.169642 0.228793 BFGS: 14 10:24:39 -67.198849 0.161028 BFGS: 15 10:24:39 -67.218182 0.097797 BFGS: 16 10:24:39 -67.228547 0.041962 BFGS: 17 10:24:39 -67.231267 0.007615 BFGS: 18 10:24:39 -67.231376 0.001140 BFGS: 19 10:24:39 -67.231378 0.000047 BFGS: 20 10:24:39 -67.231378 0.000000 BFGS: 21 10:24:39 -67.231378 0.000000 Minimization converged after 21 steps. Maximum force component: 3.967752836049943e-31 eV/Angstrom Maximum stress component: 8.278430362512056e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.53978124e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.10884252e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.53882812e-50 1.96970000e-48] [2.46212499e-49 5.00000000e-01 5.54421260e-34] [4.92424999e-49 5.54421260e-34 5.00000000e-01]] cellpar = Cell([[5.558026237247691, -7.345557523058309e-34, -1.2339975027840088e-31], [4.825052472844028e-33, 5.558026237247691, -3.796173353526413e-17], [1.9773517323988876e-32, -3.7961733535264235e-17, 5.558026237247691]]) 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] [ 1.42724922e-31 -1.37015925e-31 -3.06724778e-31] [-2.28359875e-32 5.28082212e-32 -9.27711994e-33] [-7.99259564e-32 4.56719751e-32 1.94105894e-31] [ 1.02761944e-31 7.42169595e-32 -1.14179938e-32] [ 8.56349533e-32 1.71269907e-31 -2.85449844e-31] [-8.56349533e-32 -1.42724922e-31 -6.27989658e-32] [ 7.99259564e-32 -1.85542399e-31 5.99444673e-32] [ 2.05523888e-31 1.59851913e-31 -3.96775284e-31] [ 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]] stress = [8.27843036e-12 8.27843036e-12 8.27843036e-12 1.94459384e-27 1.66252442e-35 3.87804452e-51] energy per atom = -4.201961143921768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0