element(s): ['Zr'] 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: ['4.5286'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Zr'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.5286, 0, 0], [0, 4.5286, 0], [0, 0, 4.5286]] ========================================= Step Time Energy fmax BFGS: 0 15:47:33 -25.408464 0.021608 BFGS: 1 15:47:33 -25.408482 0.018544 BFGS: 2 15:47:33 -25.408534 0.000050 BFGS: 3 15:47:33 -25.408534 0.000000 BFGS: 4 15:47:34 -25.408534 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.212525225211773e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.02015959e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.5310702592871746, 1.4110460180519184e-32, 5.131109574092929e-35], [1.4494212409971287e-32, 4.5310702592871746, 1.2747020104798956e-21], [2.4730476147611963e-34, 1.2747020104797452e-21, 4.5310702592871746]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.21252523e-14 -3.21252523e-14 -3.21252523e-14 1.50121250e-31 -2.48199771e-35 1.21393826e-52] energy per atom = -6.352133615678683 =============================================== 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.