element(s): ['Mo'] 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: ['4.028'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.028, 0, 0], [0, 4.028, 0], [0, 0, 4.028]] ========================================= Step Time Energy fmax BFGS: 0 15:44:35 -26.507692 0.846574 BFGS: 1 15:44:35 -26.536335 0.732749 BFGS: 2 15:44:35 -26.612076 0.280186 BFGS: 3 15:44:35 -26.624250 0.025643 BFGS: 4 15:44:35 -26.624343 0.001751 BFGS: 5 15:44:35 -26.624343 0.000010 BFGS: 6 15:44:35 -26.624343 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.1178610014799e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.33771638e-35]] cellpar = Cell([[4.119254925697801, 5.736877620123006e-33, 4.246632104170443e-33], [1.9927681625101794e-33, 4.119254925697801, -1.4965078607304845e-18], [1.625514567318214e-33, -1.4965078607304808e-18, 4.119254925697801]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.11786100e-10 2.11786100e-10 2.11786100e-10 -2.66351515e-26 -2.08809743e-53 8.73383024e-60] energy per atom = -6.656085745021586 =============================================== 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.