element(s): ['Al', 'Co'] AFLOW prototype label: AB3_cP4_221_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6669'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.6669, 0, 0], [0, 3.6669, 0], [0, 0, 3.6669]] ========================================= Step Time Energy fmax BFGS: 0 12:18:57 -16.738974 0.068532 BFGS: 1 12:18:57 -16.739164 0.060920 BFGS: 2 12:18:57 -16.739884 0.000481 BFGS: 3 12:18:57 -16.739884 0.000003 BFGS: 4 12:18:57 -16.739884 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5153191125349694e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.675037698579817, -1.2018252463419538e-32, -1.3969392997699895e-34], [-1.397493472841296e-32, 3.675037698579817, 6.274950107239655e-21], [1.4497384002963519e-33, 6.274950107237841e-21, 3.675037698579817]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.51531911e-11 -1.51531911e-11 -1.51531911e-11 4.16084527e-29 -1.33092525e-34 1.37983572e-51] energy per atom = -4.184970915681381 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0