element(s): ['Cu', 'Pt'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7123'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Pt'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.7123, 0, 0], [0, 3.7123, 0], [0, 0, 3.7123]] ========================================= Step Time Energy fmax BFGS: 0 15:55:46 -16.680651 0.763126 BFGS: 1 15:55:47 -16.704634 0.702974 BFGS: 2 15:55:47 -16.786915 0.379688 BFGS: 3 15:55:47 -16.813417 0.045564 BFGS: 4 15:55:47 -16.813736 0.005642 BFGS: 5 15:55:47 -16.813741 0.000069 BFGS: 6 15:55:47 -16.813741 0.000000 BFGS: 7 15:55:47 -16.813741 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6823567703255738e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Pt'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.98132169e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.98132169e-17] [1.68165822e-64 5.98132169e-17 5.98132169e-17]] cellpar = Cell([[3.613792191840921, -1.7902205772553846e-32, -8.850794999892032e-33], [-2.3611860161234585e-32, 3.613792191840921, 3.3353992232726302e-18], [-1.223286962109847e-32, 3.3353992232726275e-18, 3.613792191840921]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [1.68235677e-13 1.68235677e-13 1.68235677e-13 2.82454421e-29 3.14610240e-34 3.31487533e-50] energy per atom = -4.203435222448159 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0