element(s): ['Fe', 'Ni'] 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: ['6.6153'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.6153, 0, 0], [0, 6.6153, 0], [0, 0, 6.6153]] ========================================= Step Time Energy fmax BFGS: 0 15:40:01 -101.871895 0.074149 BFGS: 1 15:40:01 -101.872129 0.072970 BFGS: 2 15:40:02 -101.878883 0.016961 BFGS: 3 15:40:02 -101.879265 0.000144 BFGS: 4 15:40:02 -101.879265 0.000000 BFGS: 5 15:40:03 -101.879265 0.000000 Minimization converged after 5 steps. Maximum force component: 2.3039358639133115e-31 eV/Angstrom Maximum stress component: 4.0915626944571707e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[2.95309258e-33 5.60916703e-43 9.57956446e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.39317117e-34] [5.00000000e-01 5.03590270e-34 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.5970876554022855, -1.245595210088005e-33, -3.418856976827043e-33], [3.1139911055324335e-33, 6.5970876554022855, 5.366042711511777e-19], [1.0675786042838062e-35, 5.3660427115117745e-19, 6.5970876554022855]]) forces = [[-8.47035244e-34 -2.54110573e-33 1.69407049e-33] [-7.62331720e-33 6.77628195e-33 1.69407049e-33] [-6.77628195e-33 4.15047270e-32 -1.35525639e-32] [ 1.18584934e-32 -1.94818106e-32 -7.62331720e-33] [-9.31738768e-33 4.23517622e-33 -2.11758811e-33] [-8.47035244e-34 1.01644229e-32 -2.54110573e-33] [-8.47035244e-33 -1.43995991e-32 -1.60936696e-32] [-9.31738768e-33 -6.86098548e-32 -2.62580926e-32] [ 1.35525639e-32 -2.55885772e-66 -7.02344430e-66] [ 2.03288459e-31 -1.35525639e-31 -1.35525639e-31] [ 8.13153834e-32 2.71051278e-32 5.42102556e-32] [ 9.48679473e-32 1.35525639e-32 -6.77628195e-32] [-6.40592325e-65 -1.35525639e-31 -5.42102556e-32] [-9.48679473e-32 -1.35525639e-32 -4.06576917e-32] [ 1.35525639e-32 2.71051278e-32 -8.13153834e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.30393586e-31 1.35525639e-32 -2.71051278e-32] [-6.77628195e-32 -5.42102556e-32 -4.40943887e-51] [ 1.49078203e-31 -4.06576917e-32 -9.48679473e-32] [-6.77628195e-32 -4.06576917e-32 -3.30707915e-51] [ 2.71051278e-32 -1.35525639e-32 -1.10235972e-51] [-8.13153834e-32 1.76377555e-50 2.16841022e-31] [-2.71051278e-32 -1.49078203e-31 -1.21973075e-31] [ 1.35525639e-32 -2.71051278e-32 2.71051278e-32]] stress = [ 4.09156269e-13 4.09156269e-13 4.09156269e-13 7.73924231e-29 -4.72024673e-35 -4.56408667e-51] energy per atom = -4.244969374000202 =============================================== 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.