element(s): ['Ta'] 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: ['4.2656'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuTa__MO_950828638160_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.2656, 0, 0], [0, 4.2656, 0], [0, 0, 4.2656]] ========================================= Step Time Energy fmax BFGS: 0 15:17:52 -31.254404 1.010314 BFGS: 1 15:17:52 -31.295995 0.909861 BFGS: 2 15:17:52 -31.403832 0.515121 BFGS: 3 15:17:52 -31.446198 0.033532 BFGS: 4 15:17:52 -31.446353 0.003796 BFGS: 5 15:17:52 -31.446355 0.000025 BFGS: 6 15:17:52 -31.446355 0.000000 BFGS: 7 15:17:52 -31.446355 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.893333617420706e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.140231167860896, 1.776613223440829e-32, 3.010524531789799e-33], [1.673405365329483e-32, 4.140231167860896, -2.4124747902917326e-18], [-2.518202812453735e-34, -2.4124747902917287e-18, 4.140231167860896]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.89333362e-15 -4.89333362e-15 -4.89333362e-15 -8.09751345e-32 -1.40443395e-36 4.78931613e-54] energy per atom = -7.861588867863555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0