element(s): ['W'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2041'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.2041, 0, 0], [0, 3.2041, 0], [0, 0, 3.2041]] ========================================= Step Time Energy fmax BFGS: 0 16:17:44 -17.479456 1.076286 BFGS: 1 16:17:44 -17.514195 0.419529 BFGS: 2 16:17:44 -17.519954 0.032963 BFGS: 3 16:17:44 -17.519988 0.000872 BFGS: 4 16:17:44 -17.519988 0.000002 BFGS: 5 16:17:44 -17.519988 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.6383698040586435e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.164849458088445, -2.7559685621057556e-33, 2.428311477173429e-34], [-5.8631131930590355e-34, 3.1648494580884448, 3.350824604854698e-18], [2.8907135686930698e-33, 3.3508246048546977e-18, 3.164849458088445]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.63836980e-12 -5.63836980e-12 -5.63836980e-12 -1.57083662e-27 8.46032504e-34 1.89050320e-49] energy per atom = -8.759994064675249 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0