element(s): ['Al', 'Fe'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0562'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.0562, 0, 0], [0, 7.0562, 0], [0, 0, 7.0562]] ========================================= Step Time Energy fmax BFGS: 0 15:40:05 -100.991504 0.858432 BFGS: 1 15:40:05 -101.022742 0.839735 BFGS: 2 15:40:06 -101.142928 0.762477 BFGS: 3 15:40:06 -101.251404 0.683599 BFGS: 4 15:40:07 -101.347929 0.603146 BFGS: 5 15:40:07 -101.432271 0.521166 BFGS: 6 15:40:08 -101.504206 0.437714 BFGS: 7 15:40:08 -101.563515 0.352848 BFGS: 8 15:40:08 -101.609992 0.266630 BFGS: 9 15:40:09 -101.643439 0.179120 BFGS: 10 15:40:09 -101.663667 0.090384 BFGS: 11 15:40:10 -101.670496 0.000485 BFGS: 12 15:40:10 -101.670497 0.000003 BFGS: 13 15:40:10 -101.670497 0.000000 Minimization converged after 13 steps. Maximum force component: 1.418616670201844e-31 eV/Angstrom Maximum stress component: 7.117703341776416e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [0.75 0.25 0.75 ] [0.25 0.25 0.25 ] [0.25 0.75 0.75 ] [0.75 0.75 0.25 ] [0.625 0.625 0.625] [0.375 0.875 0.125] [0.875 0.125 0.375] [0.125 0.375 0.875] [0.875 0.375 0.125] [0.375 0.125 0.875] [0.125 0.875 0.375] [0.625 0.125 0.125] [0.375 0.375 0.625] [0.875 0.625 0.875] [0.875 0.875 0.625] [0.375 0.625 0.375] [0.125 0.625 0.125] [0.625 0.375 0.375] [0.625 0.875 0.875] [0.125 0.125 0.625]] cellpar = Cell([[6.905511450144536, 2.3022625371518746e-33, -4.6704481949919055e-34], [4.5366137657703e-33, 6.905511450144536, -6.204668334782692e-18], [6.5123276771158446e-34, -6.20466833478269e-18, 6.905511450144536]]) forces = [[-1.88122445e-65 -2.65990626e-32 -1.41861667e-32] [ 4.96515835e-32 -7.09308335e-33 8.86635419e-33] [-1.86393606e-65 -2.83723334e-32 2.54928140e-50] [ 6.38377502e-32 1.59594375e-32 -2.48257917e-32] [-6.38377502e-32 -4.25585001e-32 -3.01456042e-32] [ 3.54654168e-33 -7.09308335e-32 6.37320349e-50] [-3.19188751e-32 3.19188751e-32 -4.25585001e-32] [-1.41861667e-32 3.82392209e-50 -4.25585001e-32] [ 4.25585001e-32 -1.41861667e-32 5.67446668e-32] [-1.13489334e-31 1.41861667e-32 7.09308335e-32] [ 2.48257917e-32 -1.77327084e-32 -2.12792501e-32] [-2.83723334e-32 -1.41861667e-31 -2.83723334e-32] [-6.38377502e-32 7.09308335e-32 -2.12792501e-32] [-2.83723334e-32 -3.54654168e-32 1.41861667e-32] [ 6.38377502e-32 1.27675500e-31 1.34768584e-31] [ 2.12792501e-32 -4.25585001e-32 4.25585001e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.96515835e-32 -4.25585001e-32 3.82392209e-50] [-1.41861667e-32 1.13489334e-31 1.41861667e-32] [ 7.09308335e-32 -2.83723334e-32 2.54928140e-50] [-1.41861667e-32 -4.25585001e-32 -1.41861667e-32] [-4.25585001e-32 -8.51170002e-32 -4.25585001e-32] [-4.25585001e-32 4.25585001e-32 7.09308335e-32] [ 1.41861667e-32 -2.12792501e-32 1.41861667e-32]] stress = [ 7.11770334e-12 7.11770334e-12 7.11770334e-12 -1.32947405e-30 -1.07700450e-35 5.25733652e-53] energy per atom = -4.236270694655941 =============================================== 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 "Cu2Mg Cubic Laves" 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.