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 17:15:05 -67.897288 1.1702 BFGS: 1 17:15:05 -67.965067 1.1463 BFGS: 2 17:15:05 -68.152793 1.0703 BFGS: 3 17:15:05 -68.319740 0.9882 BFGS: 4 17:15:06 -68.466553 0.9002 BFGS: 5 17:15:06 -68.593947 0.8065 BFGS: 6 17:15:06 -68.702712 0.7073 BFGS: 7 17:15:06 -68.793709 0.6029 BFGS: 8 17:15:06 -68.867874 0.4933 BFGS: 9 17:15:06 -68.926230 0.3787 BFGS: 10 17:15:06 -68.969908 0.2787 BFGS: 11 17:15:06 -69.000223 0.2734 BFGS: 12 17:15:06 -69.018915 0.2228 BFGS: 13 17:15:06 -69.026837 0.1532 BFGS: 14 17:15:06 -69.034209 0.0397 BFGS: 15 17:15:06 -69.035494 0.0132 BFGS: 16 17:15:06 -69.035592 0.0011 BFGS: 17 17:15:06 -69.035593 0.0001 BFGS: 18 17:15:06 -69.035593 0.0000 BFGS: 19 17:15:06 -69.035593 0.0000 BFGS: 20 17:15:06 -69.035593 0.0000 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