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 13:54:45 -64.327015 2.3115 BFGS: 1 13:54:45 -64.553710 2.2651 BFGS: 2 13:54:45 -64.887999 2.1915 BFGS: 3 13:54:45 -65.210970 2.1142 BFGS: 4 13:54:45 -65.522059 2.0331 BFGS: 5 13:54:45 -65.820703 1.9481 BFGS: 6 13:54:45 -66.106293 1.8590 BFGS: 7 13:54:45 -66.378197 1.7656 BFGS: 8 13:54:45 -66.635764 1.6679 BFGS: 9 13:54:45 -66.878327 1.5656 BFGS: 10 13:54:45 -67.105182 1.4583 BFGS: 11 13:54:45 -67.315565 1.3459 BFGS: 12 13:54:45 -67.508676 1.2280 BFGS: 13 13:54:45 -67.683745 1.1059 BFGS: 14 13:54:45 -67.840345 0.9817 BFGS: 15 13:54:45 -67.978109 0.8548 BFGS: 16 13:54:45 -68.096768 0.7274 BFGS: 17 13:54:45 -68.196326 0.6000 BFGS: 18 13:54:45 -68.276720 0.4716 BFGS: 19 13:54:45 -68.337390 0.3359 BFGS: 20 13:54:45 -68.377206 0.1941 BFGS: 21 13:54:45 -68.395337 0.0465 BFGS: 22 13:54:45 -68.396407 0.0014 BFGS: 23 13:54:45 -68.396408 0.0000 BFGS: 24 13:54:45 -68.396408 0.0000 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