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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 16:51:59 -97.439238 0.763320 BFGS: 1 16:52:00 -97.463974 0.748935 BFGS: 2 16:52:00 -97.571122 0.678469 BFGS: 3 16:52:00 -97.667155 0.600825 BFGS: 4 16:52:01 -97.751032 0.516446 BFGS: 5 16:52:01 -97.821771 0.425733 BFGS: 6 16:52:02 -97.878458 0.329162 BFGS: 7 16:52:02 -97.920252 0.227250 BFGS: 8 16:52:03 -97.946387 0.120441 BFGS: 9 16:52:03 -97.956157 0.009119 BFGS: 10 16:52:03 -97.956212 0.000196 BFGS: 11 16:52:04 -97.956212 0.000000 BFGS: 12 16:52:04 -97.956212 0.000000 Minimization converged after 12 steps. Maximum force component: 2.7340131533585194e-31 eV/Angstrom Maximum stress component: 8.296743189760885e-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 0.00000000e+00 1.00000000e+00] [1.00000000e+00 1.44713516e-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([[6.654284956582658, 1.3129356047219872e-33, -1.385056415844331e-34], [-5.046542789479917e-34, 6.654284956582658, 3.687628218942664e-18], [-1.2628496541240519e-34, 3.687628218942663e-18, 6.654284956582658]]) forces = [[ 2.73401315e-32 2.73401315e-32 8.20203946e-32] [-5.46802631e-32 1.23030592e-31 1.50370723e-31] [-9.56904604e-32 3.41751644e-32 -3.41751644e-33] [ 2.73401315e-32 -5.46802631e-32 1.09360526e-31] [ 6.83503288e-32 2.73401315e-32 1.51511757e-50] [-2.73401315e-32 1.36700658e-31 1.36700658e-31] [ 2.25556085e-31 -1.50370723e-31 -6.15152960e-32] [-8.20203946e-32 1.23030592e-31 5.46802631e-32] [ 5.46802631e-32 2.73401315e-31 1.64040789e-31] [-1.14069571e-65 1.09360526e-31 1.64040789e-31] [-8.88554275e-32 -1.02525493e-31 -5.46802631e-32] [-8.20203946e-32 8.20203946e-32 4.10101973e-32] [-8.20203946e-32 8.20203946e-32 1.36700658e-32] [-2.61425486e-67 -2.73401315e-32 1.23030592e-31] [ 2.46061184e-31 2.59731250e-31 -5.46802631e-32] [-7.51853617e-32 3.41751644e-32 2.05050987e-32] [-1.53788240e-32 -2.73401315e-32 -3.41751644e-33] [ 1.87963404e-32 -6.83503288e-33 1.45244449e-32] [-1.36700658e-32 2.05050987e-32 -3.41751644e-33] [ 2.39226151e-32 -1.70875822e-33 1.45244449e-32] [-2.73401315e-32 2.56313733e-32 2.52041838e-32] [ 3.41751644e-33 -6.83503288e-33 1.36700658e-32] [ 1.70875822e-33 1.87963404e-32 -1.21749023e-32] [ 6.83503288e-33 -1.19613075e-32 -6.62863937e-51]] stress = [-8.29674319e-13 -8.29674319e-13 -8.29674319e-13 2.92132573e-29 4.35790873e-64 -9.26354289e-63] energy per atom = -4.08150884304647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0