element(s): ['Pd'] 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: ['3.9372'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.9372, 0, 0], [0, 3.9372, 0], [0, 0, 3.9372]] ========================================= Step Time Energy fmax BFGS: 0 15:36:36 -15.595714 0.602246 BFGS: 1 15:36:36 -15.609964 0.501362 BFGS: 2 15:36:36 -15.639688 0.052203 BFGS: 3 15:36:36 -15.639982 0.003616 BFGS: 4 15:36:36 -15.639983 0.000022 BFGS: 5 15:36:36 -15.639983 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.286841536523854e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.8903563423937464, -5.259843712938997e-34, -3.247953738175459e-33], [-1.058159521535044e-33, 3.8903563423937464, -7.858502229864078e-22], [-3.0483568548005163e-33, -7.85850222984312e-22, 3.8903563423937464]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-6.28684154e-10 -6.28684154e-10 -6.28684154e-10 1.37324103e-25 -1.65831612e-58 1.01852744e-59] energy per atom = -3.9099957344859977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0