element(s): ['Ag', 'Zr'] 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: ['4.4188'] model name: MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[4.4188, 0, 0], [0, 4.4188, 0], [0, 0, 4.4188]] ========================================= Step Time Energy fmax BFGS: 0 13:58:02 -21.773310 0.0446 BFGS: 1 13:58:02 -21.773389 0.0382 BFGS: 2 13:58:02 -21.773607 0.0002 BFGS: 3 13:58:02 -21.773607 0.0000 BFGS: 4 13:58:02 -21.773607 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1696464118085854e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Zr', 'Zr', 'Zr'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.423723114819875, -7.03116965145086e-33, -1.9235274664656408e-34], [3.238402666240587e-33, 4.423723114819875, 1.9661205941972847e-22], [6.420515401090346e-33, 1.9661205942164305e-22, 4.423723114819875]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.16964641e-12 -1.16964641e-12 -1.16964641e-12 -3.61246523e-28 1.04976802e-34 1.65349696e-50] energy per atom = -5.443401824358767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0