element(s): ['Co', 'Fe'] AFLOW prototype label: A7B9_cP16_221_acd_bg Parameter names: ['a', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8141', '0.24871136'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0. ] [0.5 0.5 0.5 ] [0.24871136 0.24871136 0.24871136]] spacegroup = 221 cell = [[5.8141, 0, 0], [0, 5.8141, 0], [0, 0, 5.8141]] ========================================= Step Time Energy fmax BFGS: 0 17:06:14 -153.592707 3.9587 BFGS: 1 17:06:14 -154.170779 3.4454 BFGS: 2 17:06:14 -154.647241 2.8901 BFGS: 3 17:06:14 -155.036602 2.2955 BFGS: 4 17:06:14 -155.333890 1.6586 BFGS: 5 17:06:14 -155.532780 0.9801 BFGS: 6 17:06:14 -155.625748 0.2502 BFGS: 7 17:06:14 -155.631909 0.0115 BFGS: 8 17:06:14 -155.631922 0.0001 BFGS: 9 17:06:14 -155.631922 0.0000 BFGS: 10 17:06:14 -155.631922 0.0000 BFGS: 11 17:06:14 -155.631922 0.0000 Minimization converged after 11 steps. Maximum force component: 3.8020722030192604e-10 eV/Angstrom Maximum stress component: 5.459813359461465e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.44069905e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.70347155e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.35173577e-34] [5.00000000e-01 9.60466034e-49 7.12845885e-50] [9.60466034e-49 5.00000000e-01 1.35173577e-34] [0.00000000e+00 2.70347155e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.47883330e-01 2.47883330e-01 2.47883330e-01] [7.52116670e-01 7.52116670e-01 2.47883330e-01] [7.52116670e-01 2.47883330e-01 7.52116670e-01] [2.47883330e-01 7.52116670e-01 7.52116670e-01] [2.47883330e-01 2.47883330e-01 7.52116670e-01] [7.52116670e-01 7.52116670e-01 7.52116670e-01] [2.47883330e-01 7.52116670e-01 2.47883330e-01] [7.52116670e-01 2.47883330e-01 2.47883330e-01]] cellpar = Cell([[5.699131390143954, -3.1865326166950935e-32, 2.187710869136542e-34], [-2.036793865186137e-32, 5.699131390143954, -6.077315389346643e-18], [-7.379347249788191e-34, -6.077315389346637e-18, 5.699131390143954]]) forces = [[ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [-3.8020722e-10 -3.8020722e-10 -3.8020722e-10] [ 3.8020722e-10 3.8020722e-10 -3.8020722e-10] [ 3.8020722e-10 -3.8020722e-10 3.8020722e-10] [-3.8020722e-10 3.8020722e-10 3.8020722e-10] [-3.8020722e-10 -3.8020722e-10 3.8020722e-10] [ 3.8020722e-10 3.8020722e-10 3.8020722e-10] [-3.8020722e-10 3.8020722e-10 -3.8020722e-10] [ 3.8020722e-10 -3.8020722e-10 -3.8020722e-10]] stress = [ 5.45981336e-12 5.45981336e-12 5.45981336e-12 -1.76804483e-29 1.01197982e-33 -4.06801429e-51] energy per atom = -9.726995149464338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0