element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_cP2_221_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2717'] model name: EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[3.2717, 0, 0], [0, 3.2717, 0], [0, 0, 3.2717]] ========================================= Step Time Energy fmax BFGS: 0 11:26:57 -10.124145 0.565733 BFGS: 1 11:26:57 -10.136069 0.417649 BFGS: 2 11:26:57 -10.150076 0.012337 BFGS: 3 11:26:57 -10.150088 0.000436 BFGS: 4 11:26:57 -10.150088 0.000001 BFGS: 5 11:26:57 -10.150088 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5653395688744697e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Zr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.222225265647209, -3.8342908510849256e-34, -3.108535093314336e-34], [9.37961111801972e-34, 3.222225265647209, 8.285672071995346e-18], [1.4174159358562882e-35, 8.285672071995346e-18, 3.222225265647209]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.56533957e-12 -1.56533957e-12 -1.56533957e-12 -5.63434792e-29 1.48394797e-34 4.81797707e-51] energy per atom = -5.075043807735945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0