element(s): ['Al', 'Co'] AFLOW prototype label: AB3_hP8_194_c_h Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1188', '0.88215988', '0.83576263'] model name: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Co'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.83576263 0.67152526 0.25 ]] spacegroup = 194 cell = [[5.1188, 0, 0], [-2.5594, 4.4330108368918, 0], [0, 0, 4.5156]] ========================================= Step Time Energy fmax BFGS: 0 16:53:29 -35.388499 2.033871 BFGS: 1 16:53:29 -35.462327 2.000503 BFGS: 2 16:53:29 -35.580916 1.937589 BFGS: 3 16:53:29 -35.690315 1.868007 BFGS: 4 16:53:29 -35.791267 1.791783 BFGS: 5 16:53:29 -35.884385 1.708917 BFGS: 6 16:53:29 -35.970167 1.619392 BFGS: 7 16:53:29 -36.049016 1.523179 BFGS: 8 16:53:29 -36.121249 1.420248 BFGS: 9 16:53:29 -36.187112 1.310572 BFGS: 10 16:53:29 -36.246789 1.194135 BFGS: 11 16:53:29 -36.300414 1.070938 BFGS: 12 16:53:29 -36.348079 0.941019 BFGS: 13 16:53:29 -36.389854 0.804465 BFGS: 14 16:53:29 -36.425799 0.661445 BFGS: 15 16:53:29 -36.455993 0.512263 BFGS: 16 16:53:29 -36.480569 0.402424 BFGS: 17 16:53:29 -36.499797 0.414589 BFGS: 18 16:53:29 -36.514256 0.410270 BFGS: 19 16:53:29 -36.525391 0.375287 BFGS: 20 16:53:29 -36.533879 0.309120 BFGS: 21 16:53:29 -36.545562 0.172764 BFGS: 22 16:53:29 -36.551427 0.103177 BFGS: 23 16:53:29 -36.553237 0.085856 BFGS: 24 16:53:29 -36.554090 0.056268 BFGS: 25 16:53:29 -36.554722 0.034597 BFGS: 26 16:53:29 -36.554979 0.017182 BFGS: 27 16:53:29 -36.555023 0.003072 BFGS: 28 16:53:29 -36.555025 0.000404 BFGS: 29 16:53:30 -36.555025 0.000021 BFGS: 30 16:53:30 -36.555025 0.000002 BFGS: 31 16:53:30 -36.555025 0.000000 BFGS: 32 16:53:30 -36.555025 0.000000 BFGS: 33 16:53:30 -36.555025 0.000000 Minimization converged after 33 steps. Maximum force component: 5.393093063478634e-10 eV/Angstrom Maximum stress component: 6.590218557759185e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.83028684 0.66057369 0.25 ] [0.33942631 0.16971316 0.25 ] [0.83028684 0.16971316 0.25 ] [0.16971316 0.33942632 0.75 ] [0.66057368 0.83028684 0.75 ] [0.16971316 0.83028684 0.75 ]] cellpar = Cell([[5.142895832712499, 8.012939469332248e-18, -5.475802348988988e-37], [-2.5714479163562496, 4.453878440146149, 1.0846352344720848e-36], [-3.4301537596573816e-36, -5.4046493658325014e-36, 3.9870194494716786]]) forces = [[-2.95825065e-31 2.19593161e-31 -1.31050157e-31] [-1.69042894e-31 -1.46395441e-31 1.31050157e-31] [ 2.51095449e-26 -5.39309306e-10 -6.55250786e-32] [ 4.67055560e-10 2.69654653e-10 -6.55250786e-32] [-4.67055560e-10 2.69654653e-10 -6.55250786e-32] [-2.51095449e-26 5.39309306e-10 6.55250786e-32] [-4.67055560e-10 -2.69654653e-10 6.55250786e-32] [ 4.67055560e-10 -2.69654653e-10 6.55250786e-32]] stress = [-3.67973968e-11 -3.67973968e-11 6.59021856e-11 9.25491602e-33 1.60299848e-33 2.18558700e-26] energy per atom = -4.5693781078157025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0