element(s): ['Cr', 'Fe'] 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: ['6.5412'] model name: EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5412, 0, 0], [0, 6.5412, 0], [0, 0, 6.5412]] ========================================= Step Time Energy fmax BFGS: 0 17:13:10 -97.439238 0.763320 BFGS: 1 17:13:10 -97.463974 0.748935 BFGS: 2 17:13:11 -97.571122 0.678469 BFGS: 3 17:13:11 -97.667155 0.600825 BFGS: 4 17:13:11 -97.751032 0.516446 BFGS: 5 17:13:12 -97.821771 0.425733 BFGS: 6 17:13:12 -97.878458 0.329162 BFGS: 7 17:13:12 -97.920252 0.227250 BFGS: 8 17:13:12 -97.946387 0.120441 BFGS: 9 17:13:12 -97.956157 0.009119 BFGS: 10 17:13:13 -97.956212 0.000196 BFGS: 11 17:13:13 -97.956212 0.000000 BFGS: 12 17:13:13 -97.956212 0.000000 Minimization converged after 12 steps. Maximum force component: 7.518536171738432e-31 eV/Angstrom Maximum stress component: 8.294057891731706e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] 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 3.53087184e-33 1.00000000e+00] [1.00000000e+00 3.58889520e-33 5.00000000e-01] [1.00000000e+00 5.00000000e-01 1.00000000e+00] [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([[6.654284956584875, -7.847372537698706e-33, 2.6458339987438145e-33], [-6.901263942592595e-34, 6.654284956584875, 6.5128212431722114e-18], [-5.537718107503654e-33, 6.512821243172219e-18, 6.654284956584875]]) forces = [[ 6.83503288e-32 -2.39226151e-31 -2.99032689e-32] [ 2.73401315e-31 5.46802631e-31 2.32391118e-31] [-2.31536739e-31 -1.08506147e-31 1.16195559e-31] [-3.93014391e-31 2.73401315e-31 1.60623273e-31] [ 4.78452302e-31 -3.55421710e-31 5.19462499e-31] [ 2.87071381e-31 2.39226151e-31 2.73401315e-32] [ 3.00741447e-31 1.91380921e-31 -1.77710855e-31] [ 1.09360526e-31 -1.91380921e-31 2.73401315e-32] [-9.56904604e-32 -1.23030592e-31 4.75034785e-31] [ 2.05050987e-31 4.03266940e-31 7.51853617e-32] [ 4.64782236e-31 -7.51853617e-31 1.91380921e-31] [-1.23030592e-31 1.36700658e-32 8.88554275e-32] [ 8.88554275e-32 -1.57205756e-31 -6.83503288e-32] [-5.46802631e-32 5.74142762e-31 3.96431907e-31] [ 1.23030592e-31 8.20203946e-32 3.31499095e-31] [ 5.46802631e-32 -2.05050987e-31 -1.36700658e-32] [ 2.56313733e-32 2.56313733e-33 -6.49862111e-32] [ 5.38258840e-32 -4.14373869e-32 -1.40972553e-32] [-6.40784333e-33 1.11069284e-32 6.40784333e-33] [ 5.72434004e-32 2.13594778e-32 5.66026161e-32] [-4.91267988e-32 -6.40784333e-32 5.80977795e-32] [ 4.10101973e-32 3.28935958e-32 3.15052297e-32] [-3.41751644e-32 -4.78452302e-32 -1.70875822e-33] [ 5.29715048e-32 -1.70875822e-32 6.66415706e-32]] stress = [-8.29405789e-13 -8.29405789e-13 -8.29405789e-13 8.90190309e-29 -4.63944916e-35 8.01504987e-52] energy per atom = -4.0815088430472395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0