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 13:16:14 -64.327015 2.311473 BFGS: 1 13:16:15 -64.553710 2.265058 BFGS: 2 13:16:15 -64.887999 2.191505 BFGS: 3 13:16:15 -65.210970 2.114163 BFGS: 4 13:16:15 -65.522059 2.033069 BFGS: 5 13:16:15 -65.820703 1.948150 BFGS: 6 13:16:15 -66.106293 1.859029 BFGS: 7 13:16:16 -66.378197 1.765629 BFGS: 8 13:16:16 -66.635764 1.667862 BFGS: 9 13:16:16 -66.878327 1.565555 BFGS: 10 13:16:16 -67.105182 1.458339 BFGS: 11 13:16:16 -67.315565 1.345885 BFGS: 12 13:16:16 -67.508676 1.228000 BFGS: 13 13:16:16 -67.683745 1.105915 BFGS: 14 13:16:16 -67.840345 0.981678 BFGS: 15 13:16:16 -67.978109 0.854770 BFGS: 16 13:16:16 -68.096768 0.727400 BFGS: 17 13:16:16 -68.196326 0.599973 BFGS: 18 13:16:16 -68.276720 0.471562 BFGS: 19 13:16:16 -68.337390 0.335885 BFGS: 20 13:16:17 -68.377206 0.194129 BFGS: 21 13:16:17 -68.395337 0.046532 BFGS: 22 13:16:17 -68.396407 0.001428 BFGS: 23 13:16:17 -68.396408 0.000010 BFGS: 24 13:16:17 -68.396408 0.000000 Minimization converged after 24 steps. Maximum force component: 3.0625222967282706e-32 eV/Angstrom Maximum stress component: 1.5680303214092623e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.64596301e-67 0.00000000e+00] [4.81925540e-49 5.00000000e-01 0.00000000e+00] [1.20481385e-49 0.00000000e+00 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([[5.679116035891094, -2.455022765741823e-32, 4.4888293618869065e-33], [-2.0785601189973364e-32, 5.679116035891094, 5.172370209982177e-18], [-4.132655235176403e-33, 5.1723702099821816e-18, 5.679116035891094]]) 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] [-4.37503185e-33 -2.11459873e-32 -1.09375796e-32] [-1.19401911e-32 1.20313376e-32 7.29171975e-34] [ 1.27605096e-33 -2.18751593e-32 -8.38547772e-33] [-8.75006370e-33 1.36719745e-32 1.45834395e-32] [ 3.28127389e-33 -1.34896815e-32 1.47657325e-32] [ 2.91668790e-33 3.06252230e-32 2.46095542e-32] [ 2.36980892e-33 1.93230573e-32 -6.92713377e-33] [ 4.23831211e-33 -1.58594905e-32 -6.56254778e-33]] stress = [ 1.56803032e-10 1.56803032e-10 1.56803032e-10 1.11878661e-28 1.59238374e-35 -2.98693979e-53] energy per atom = -4.274775492289282 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0