element(s): ['Al', 'Fe'] AFLOW prototype label: A8B5_cI52_217_cg_ce Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1624', '0.39340784', '0.16697529', '0.64828855', '0.18690585', '0.46395219'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe'] representative atom coordinates = [[0.39340784 0.39340784 0.39340784] [0.18690585 0.18690585 0.46395219] [0.16697529 0.16697529 0.16697529] [0.64828855 0. 0. ]] spacegroup = 217 cell = [[9.1624, 0, 0], [0, 9.1624, 0], [0, 0, 9.1624]] ========================================= Step Time Energy fmax BFGS: 0 14:39:04 -208.425628 0.606093 BFGS: 1 14:39:05 -208.502216 0.540384 BFGS: 2 14:39:05 -208.784887 0.192676 BFGS: 3 14:39:05 -208.827584 0.079984 BFGS: 4 14:39:06 -208.828407 0.079021 BFGS: 5 14:39:06 -208.832350 0.073923 BFGS: 6 14:39:06 -208.835920 0.068637 BFGS: 7 14:39:07 -208.838730 0.063789 BFGS: 8 14:39:07 -208.839792 0.061898 BFGS: 9 14:39:07 -208.840601 0.060284 BFGS: 10 14:39:08 -208.842017 0.056346 BFGS: 11 14:39:08 -208.844302 0.047699 BFGS: 12 14:39:08 -208.846793 0.044172 BFGS: 13 14:39:08 -208.848374 0.041121 BFGS: 14 14:39:08 -208.849200 0.039758 BFGS: 15 14:39:09 -208.849902 0.040830 BFGS: 16 14:39:09 -208.850778 0.031986 BFGS: 17 14:39:09 -208.851524 0.014248 BFGS: 18 14:39:09 -208.851862 0.014524 BFGS: 19 14:39:09 -208.851993 0.013035 BFGS: 20 14:39:09 -208.852134 0.010366 BFGS: 21 14:39:09 -208.852362 0.011003 BFGS: 22 14:39:09 -208.852590 0.009086 BFGS: 23 14:39:10 -208.852700 0.004718 BFGS: 24 14:39:10 -208.852725 0.004129 BFGS: 25 14:39:10 -208.852735 0.003613 BFGS: 26 14:39:10 -208.852754 0.003077 BFGS: 27 14:39:10 -208.852785 0.003777 BFGS: 28 14:39:10 -208.852816 0.002980 BFGS: 29 14:39:10 -208.852830 0.001115 BFGS: 30 14:39:11 -208.852832 0.000156 BFGS: 31 14:39:11 -208.852832 0.000013 BFGS: 32 14:39:11 -208.852832 0.000001 BFGS: 33 14:39:11 -208.852832 0.000000 BFGS: 34 14:39:11 -208.852832 0.000000 Minimization converged after 34 steps. Maximum force component: 1.1980003097901316e-09 eV/Angstrom Maximum stress component: 1.1986565148905354e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.38733738 0.38733738 0.38733738] [0.61266262 0.61266262 0.38733738] [0.61266262 0.38733738 0.61266262] [0.38733738 0.61266262 0.61266262] [0.88733738 0.88733738 0.88733738] [0.11266262 0.11266262 0.88733738] [0.11266262 0.88733738 0.11266262] [0.88733738 0.11266262 0.11266262] [0.18602761 0.18602761 0.4644011 ] [0.81397239 0.81397239 0.4644011 ] [0.81397239 0.18602761 0.5355989 ] [0.18602761 0.81397239 0.5355989 ] [0.4644011 0.18602761 0.18602761] [0.4644011 0.81397239 0.81397239] [0.5355989 0.81397239 0.18602761] [0.5355989 0.18602761 0.81397239] [0.18602761 0.4644011 0.18602761] [0.81397239 0.4644011 0.81397239] [0.18602761 0.5355989 0.81397239] [0.81397239 0.5355989 0.18602761] [0.68602761 0.68602761 0.9644011 ] [0.31397239 0.31397239 0.9644011 ] [0.31397239 0.68602761 0.0355989 ] [0.68602761 0.31397239 0.0355989 ] [0.9644011 0.68602761 0.68602761] [0.9644011 0.31397239 0.31397239] [0.0355989 0.31397239 0.68602761] [0.0355989 0.68602761 0.31397239] [0.68602761 0.9644011 0.68602761] [0.31397239 0.9644011 0.31397239] [0.68602761 0.0355989 0.31397239] [0.31397239 0.0355989 0.68602761] [0.16886938 0.16886938 0.16886938] [0.83113062 0.83113062 0.16886938] [0.83113062 0.16886938 0.83113062] [0.16886938 0.83113062 0.83113062] [0.66886938 0.66886938 0.66886938] [0.33113062 0.33113062 0.66886938] [0.33113062 0.66886938 0.33113062] [0.66886938 0.33113062 0.33113062] [0.64227356 1. 1. ] [0.35772644 1. 1. ] [1. 0.64227356 1. ] [1. 0.35772644 1. ] [1. 1. 0.64227356] [1. 1. 0.35772644] [0.14227356 0.5 0.5 ] [0.85772644 0.5 0.5 ] [0.5 0.14227356 0.5 ] [0.5 0.85772644 0.5 ] [0.5 0.5 0.14227356] [0.5 0.5 0.85772644]] cellpar = Cell([[9.19480200315029, 5.114039370478975e-32, 8.2725874053629e-33], [-6.404404025169416e-32, 9.19480200315029, -1.7195432709205442e-19], [1.4444717305049569e-33, -1.7195432709206776e-19, 9.19480200315029]]) forces = [[-2.15641389e-10 -2.15641389e-10 -2.15641389e-10] [ 2.15641389e-10 2.15641389e-10 -2.15641389e-10] [ 2.15641389e-10 -2.15641389e-10 2.15641389e-10] [-2.15641389e-10 2.15641389e-10 2.15641389e-10] [-2.15641389e-10 -2.15641389e-10 -2.15641389e-10] [ 2.15641389e-10 2.15641389e-10 -2.15641389e-10] [ 2.15641389e-10 -2.15641389e-10 2.15641389e-10] [-2.15641389e-10 2.15641389e-10 2.15641389e-10] [ 1.02086812e-10 1.02086812e-10 -7.83112269e-10] [-1.02086812e-10 -1.02086812e-10 -7.83112269e-10] [-1.02086812e-10 1.02086812e-10 7.83112269e-10] [ 1.02086812e-10 -1.02086812e-10 7.83112269e-10] [-7.83112269e-10 1.02086812e-10 1.02086812e-10] [-7.83112269e-10 -1.02086812e-10 -1.02086812e-10] [ 7.83112269e-10 -1.02086812e-10 1.02086812e-10] [ 7.83112269e-10 1.02086812e-10 -1.02086812e-10] [ 1.02086812e-10 -7.83112269e-10 1.02086812e-10] [-1.02086812e-10 -7.83112269e-10 -1.02086812e-10] [ 1.02086812e-10 7.83112269e-10 -1.02086812e-10] [-1.02086812e-10 7.83112269e-10 1.02086812e-10] [ 1.02086812e-10 1.02086812e-10 -7.83112269e-10] [-1.02086812e-10 -1.02086812e-10 -7.83112269e-10] [-1.02086812e-10 1.02086812e-10 7.83112269e-10] [ 1.02086812e-10 -1.02086812e-10 7.83112269e-10] [-7.83112269e-10 1.02086812e-10 1.02086812e-10] [-7.83112269e-10 -1.02086812e-10 -1.02086812e-10] [ 7.83112269e-10 -1.02086812e-10 1.02086812e-10] [ 7.83112269e-10 1.02086812e-10 -1.02086812e-10] [ 1.02086812e-10 -7.83112269e-10 1.02086812e-10] [-1.02086812e-10 -7.83112269e-10 -1.02086812e-10] [ 1.02086812e-10 7.83112269e-10 -1.02086812e-10] [-1.02086812e-10 7.83112269e-10 1.02086812e-10] [ 1.19800031e-09 1.19800031e-09 1.19800031e-09] [-1.19800031e-09 -1.19800031e-09 1.19800031e-09] [-1.19800031e-09 1.19800031e-09 -1.19800031e-09] [ 1.19800031e-09 -1.19800031e-09 -1.19800031e-09] [ 1.19800031e-09 1.19800031e-09 1.19800031e-09] [-1.19800031e-09 -1.19800031e-09 1.19800031e-09] [-1.19800031e-09 1.19800031e-09 -1.19800031e-09] [ 1.19800031e-09 -1.19800031e-09 -1.19800031e-09] [-1.31833170e-10 -7.55564566e-32 -7.55564566e-32] [ 1.31833170e-10 7.55564566e-32 7.55564566e-32] [-7.55564566e-32 -1.31833170e-10 2.38988912e-30] [ 7.55564566e-32 1.31833170e-10 -2.38988912e-30] [-7.55564566e-32 2.38988912e-30 -1.31833170e-10] [ 7.55564566e-32 -2.38988912e-30 1.31833170e-10] [-1.31833170e-10 -7.55564566e-32 -7.55564566e-32] [ 1.31833170e-10 7.55564566e-32 7.55564566e-32] [-7.55564566e-32 -1.31833170e-10 2.38988912e-30] [ 7.55564566e-32 1.31833170e-10 -2.38988912e-30] [-7.55564566e-32 2.38988912e-30 -1.31833170e-10] [ 7.55564566e-32 -2.38988912e-30 1.31833170e-10]] stress = [ 1.19865651e-11 1.19865651e-11 1.19865651e-11 3.06382425e-29 -9.71951148e-35 -2.26623812e-51] energy per atom = -4.016400610637654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "gammaBrass" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.