element(s): ['Co', 'Fe'] AFLOW prototype label: AB15_cP16_221_a_bcdg Parameter names: ['a', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9305', '0.24462472'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0.5 0. 0. ] [0.24462472 0.24462472 0.24462472]] spacegroup = 221 cell = [[5.9305, 0, 0], [0, 5.9305, 0], [0, 0, 5.9305]] ========================================= Step Time Energy fmax BFGS: 0 20:41:22 -67.897288 1.170192 BFGS: 1 20:41:22 -67.965067 1.146299 BFGS: 2 20:41:22 -68.152793 1.070273 BFGS: 3 20:41:23 -68.319740 0.988154 BFGS: 4 20:41:23 -68.466553 0.900158 BFGS: 5 20:41:24 -68.593947 0.806489 BFGS: 6 20:41:24 -68.702712 0.707341 BFGS: 7 20:41:25 -68.793709 0.602891 BFGS: 8 20:41:25 -68.867874 0.493299 BFGS: 9 20:41:25 -68.926230 0.378692 BFGS: 10 20:41:26 -68.969908 0.278654 BFGS: 11 20:41:26 -69.000223 0.273410 BFGS: 12 20:41:27 -69.018915 0.222762 BFGS: 13 20:41:27 -69.026837 0.153233 BFGS: 14 20:41:27 -69.034209 0.039681 BFGS: 15 20:41:28 -69.035494 0.013171 BFGS: 16 20:41:28 -69.035592 0.001115 BFGS: 17 20:41:29 -69.035593 0.000114 BFGS: 18 20:41:29 -69.035593 0.000003 BFGS: 19 20:41:29 -69.035593 0.000000 BFGS: 20 20:41:30 -69.035593 0.000000 Minimization converged after 20 steps. Maximum force component: 2.1850717768822877e-10 eV/Angstrom Maximum stress component: 3.061986624304599e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[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 3.36657327e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.38651723e-34] [5.00000000e-01 1.19604709e-49 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.69325861e-34] [0.00000000e+00 3.36657327e-34 5.00000000e-01] [2.49198859e-01 2.49198859e-01 2.49198859e-01] [7.50801141e-01 7.50801141e-01 2.49198859e-01] [7.50801141e-01 2.49198859e-01 7.50801141e-01] [2.49198859e-01 7.50801141e-01 7.50801141e-01] [2.49198859e-01 2.49198859e-01 7.50801141e-01] [7.50801141e-01 7.50801141e-01 7.50801141e-01] [2.49198859e-01 7.50801141e-01 2.49198859e-01] [7.50801141e-01 2.49198859e-01 2.49198859e-01]] cellpar = Cell([[5.7207426988751475, 6.999116389298034e-33, -3.768046132206867e-32], [-3.9458969116302115e-32, 5.7207426988751475, 6.323766470250813e-18], [-5.446680545970062e-32, 6.32376647025079e-18, 5.7207426988751475]]) 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] [-2.18507178e-10 -2.18507178e-10 -2.18507178e-10] [ 2.18507178e-10 2.18507178e-10 -2.18507178e-10] [ 2.18507178e-10 -2.18507178e-10 2.18507178e-10] [-2.18507178e-10 2.18507178e-10 2.18507178e-10] [-2.18507178e-10 -2.18507178e-10 2.18507178e-10] [ 2.18507178e-10 2.18507178e-10 2.18507178e-10] [-2.18507178e-10 2.18507178e-10 -2.18507178e-10] [ 2.18507178e-10 -2.18507178e-10 -2.18507178e-10]] stress = [3.06198662e-11 3.06198662e-11 3.06198662e-11 4.69307540e-27 5.02174165e-34 4.59764078e-50] energy per atom = -4.314724560549207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0