element(s): ['Cu', 'Pd'] 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: ['3.7121'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Pd'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.7121, 0, 0], [0, 3.7121, 0], [0, 0, 3.7121]] ========================================= Step Time Energy fmax BFGS: 0 14:52:54 -14.528807 0.091069 BFGS: 1 14:52:54 -14.529144 0.081685 BFGS: 2 14:52:54 -14.530525 0.000550 BFGS: 3 14:52:54 -14.530525 0.000003 BFGS: 4 14:52:54 -14.530525 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.061823701238804e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Pd'] basis = [[0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] [0. 0. 0. ]] cellpar = Cell([[3.700452428237892, -2.2222075441859892e-33, 4.589136351807429e-37], [-8.139729819781063e-37, 3.700452428237892, -2.316628574255416e-20], [-4.4858475812890956e-37, -2.3166285742554156e-20, 3.700452428237892]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.06182370e-11 1.06182370e-11 1.06182370e-11 -1.02103418e-32 -7.05381311e-64 -5.18343580e-64] energy per atom = -3.632631227821562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0