element(s): ['Cr', 'Fe'] 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: ['6.0773'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]] ========================================= Step Time Energy fmax BFGS: 0 15:57:24 -64.327015 2.311473 BFGS: 1 15:57:24 -64.553710 2.265058 BFGS: 2 15:57:24 -64.887999 2.191505 BFGS: 3 15:57:24 -65.210970 2.114163 BFGS: 4 15:57:25 -65.522059 2.033069 BFGS: 5 15:57:25 -65.820703 1.948150 BFGS: 6 15:57:25 -66.106293 1.859029 BFGS: 7 15:57:25 -66.378197 1.765629 BFGS: 8 15:57:25 -66.635764 1.667862 BFGS: 9 15:57:25 -66.878327 1.565555 BFGS: 10 15:57:25 -67.105182 1.458339 BFGS: 11 15:57:25 -67.315565 1.345885 BFGS: 12 15:57:25 -67.508676 1.228000 BFGS: 13 15:57:25 -67.683745 1.105915 BFGS: 14 15:57:25 -67.840345 0.981678 BFGS: 15 15:57:25 -67.978109 0.854770 BFGS: 16 15:57:25 -68.096768 0.727400 BFGS: 17 15:57:25 -68.196326 0.599973 BFGS: 18 15:57:25 -68.276720 0.471562 BFGS: 19 15:57:25 -68.337390 0.335885 BFGS: 20 15:57:25 -68.377206 0.194129 BFGS: 21 15:57:25 -68.395337 0.046532 BFGS: 22 15:57:25 -68.396407 0.001428 BFGS: 23 15:57:25 -68.396408 0.000010 BFGS: 24 15:57:25 -68.396408 0.000000 Minimization converged after 24 steps. Maximum force component: 1.808346499020503e-31 eV/Angstrom Maximum stress component: 1.568038659401485e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.81925540e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.39124950e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.35649980e-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 1.35649980e-34] [1.44577662e-48 4.74774931e-34 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([[5.679116035891095, 9.242371724458471e-33, 2.9014550805676143e-32], [2.3946544387750158e-32, 5.679116035891095, -5.607756795495457e-18], [-2.912668611569571e-32, -5.6077567954954036e-18, 5.679116035891095]]) 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] [ 1.20313376e-32 5.62373886e-32 1.80834650e-31] [ 1.11381019e-31 -5.83337580e-32 1.22500892e-31] [-3.95575797e-32 8.20318472e-32 -1.79558599e-31] [ 8.75006370e-32 -6.81775797e-32 -1.73542930e-31] [-7.63807644e-32 9.53620224e-33 -1.51120892e-31] [ 3.28127389e-33 -1.05001129e-31 -1.29883758e-31] [ 5.28649682e-33 -1.19219618e-31 1.40183312e-31] [-4.37503185e-33 4.26565606e-32 1.40365605e-31]] stress = [ 1.56803866e-10 1.56803866e-10 1.56803866e-10 4.99225115e-29 1.35352618e-34 -8.14251847e-53] energy per atom = -4.2747754922892796 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0