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_BelandTammMu_2017_FeNiCr__MO_715003088863_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 11:30:29 -66.090442 0.896466 BFGS: 1 11:30:29 -66.124657 0.884625 BFGS: 2 11:30:29 -66.253862 0.838004 BFGS: 3 11:30:29 -66.376028 0.790787 BFGS: 4 11:30:29 -66.491069 0.742993 BFGS: 5 11:30:29 -66.598897 0.694622 BFGS: 6 11:30:29 -66.699402 0.645083 BFGS: 7 11:30:29 -66.792307 0.593254 BFGS: 8 11:30:29 -66.877262 0.539076 BFGS: 9 11:30:29 -66.953908 0.482471 BFGS: 10 11:30:29 -67.021876 0.423334 BFGS: 11 11:30:29 -67.080777 0.361561 BFGS: 12 11:30:29 -67.130200 0.296792 BFGS: 13 11:30:29 -67.169642 0.228796 BFGS: 14 11:30:29 -67.198849 0.161028 BFGS: 15 11:30:29 -67.218182 0.097798 BFGS: 16 11:30:29 -67.228547 0.041962 BFGS: 17 11:30:29 -67.231267 0.007618 BFGS: 18 11:30:29 -67.231376 0.001139 BFGS: 19 11:30:29 -67.231378 0.000047 BFGS: 20 11:30:29 -67.231378 0.000000 BFGS: 21 11:30:29 -67.231378 0.000000 Minimization converged after 21 steps. Maximum force component: 1.724116908685933e-30 eV/Angstrom Maximum stress component: 6.519055911516261e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.38605327e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.38605327e-34] [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 1.84659391e-49 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.07907991e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.558025750445, 4.8119333283765745e-33, 3.062834764515049e-33], [1.1954621745039194e-32, 5.558025750445, 4.765618117972435e-18], [-6.416438466590306e-33, 4.765618117972448e-18, 5.558025750445]]) 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] [ 5.70899639e-32 -9.59111393e-31 -1.72411691e-30] [-5.70899639e-33 1.31306917e-31 -1.54713802e-30] [-1.14179928e-32 -7.19333545e-31 1.07329132e-30] [-1.37015913e-31 2.11232866e-31 9.02021429e-31] [-1.59851899e-31 -4.90973689e-31 1.23314322e-30] [ 1.59851899e-31 5.08100678e-31 6.39407595e-31] [ 5.70899639e-32 6.33698599e-31 -1.58710100e-30] [ 3.42539783e-32 -2.96867812e-31 -1.36445014e-30] [ 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 = [ 6.51905591e-12 6.51905591e-12 6.51905591e-12 -6.19230492e-28 3.32504942e-35 -3.40511599e-51] energy per atom = -4.201961143947027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0