element(s): ['Al'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.039'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.039, 0, 0], [0, 4.039, 0], [0, 0, 4.039]] ========================================= Step Time Energy fmax BFGS: 0 15:48:37 -14.318919 0.065827 BFGS: 1 15:48:37 -14.319097 0.060195 BFGS: 2 15:48:37 -14.320010 0.000582 BFGS: 3 15:48:37 -14.320010 0.000006 BFGS: 4 15:48:37 -14.320010 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.937008880249161e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.05019937042212, 1.623659640224931e-32, 1.3076789532586523e-32], [1.9756082374247674e-32, 4.05019937042212, 2.276688561287184e-18], [2.930669269204855e-33, 2.276688561287203e-18, 4.05019937042212]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.93700888e-11 -3.93700888e-11 -3.93700888e-11 -7.34190865e-28 8.16469692e-60 2.91568592e-59] energy per atom = -3.5800025903743804 =============================================== 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 "Face-Centered Cubic" 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.